Millimeter-Wave Rotational Spectra of <i>trans</i>-Acrolein (Propenal) (CH<sub>2</sub>CHCOH): A DC Discharge Product of Allyl Alcohol (CH<sub>2</sub>CHCH<sub>2</sub>OH) Vapor and DFT Calculation

<table class="table-group" id="tab2"><tr><td><table class="table"><tr><td class="thead-hr" colspan="3"><hr/></td></tr><tr class="thead"><td align="left">Constants</td><td align="center">Global fit using microwave and millimeter wave data</td><td align="center">DFT calculation</td></tr><tr><td class="thead-hr" colspan="3"><hr/></td></tr><tr><td align="left"><svg height="10.55" id="M29" style="vertical-align:-0.0pt" version="1.1" viewbox="0 0 11.325 10.55" width="11.325" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,10.55)">
<g transform="translate(72,-63.56)">
<text transform="matrix(1,0,0,-1,-71.95,63.61)">
<tspan style="font-size: 12.50px; " x="0" y="0">𝐴</tspan>
</text>
</g>
</g>
</svg> (MHz.)</td><td align="center">47353.729 <svg height="9.3249998" id="M30" style="vertical-align:-1.09097pt" version="1.1" viewbox="0 0 10.825 9.3249998" width="10.825" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,9.325)">
<g transform="translate(72,-64.54)">
<text transform="matrix(1,0,0,-1,-71.95,65.67)">
<tspan style="font-size: 12.50px; " x="0" y="0">±</tspan>
</text>
</g>
</g>
</svg> 0.009</td><td align="center">47532.149</td></tr><tr><td align="left"><svg height="10.325" id="M31" style="vertical-align:-0.0pt" version="1.1" viewbox="0 0 11.625 10.325" width="11.625" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,10.325)">
<g transform="translate(72,-63.74)">
<text transform="matrix(1,0,0,-1,-71.95,63.79)">
<tspan style="font-size: 12.50px; " x="0" y="0">𝐵</tspan>
</text>
</g>
</g>
</svg> (MHz.)</td><td align="center">4659.4894 <svg height="9.3249998" id="M32" style="vertical-align:-1.09097pt" version="1.1" viewbox="0 0 10.825 9.3249998" width="10.825" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,9.325)">
<g transform="translate(72,-64.54)">
<text transform="matrix(1,0,0,-1,-71.95,65.67)">
<tspan style="font-size: 12.50px; " x="0" y="0">±</tspan>
</text>
</g>
</g>
</svg> 0.0004</td><td align="center">4635.391</td></tr><tr><td align="left"><svg height="10.6125" id="M33" style="vertical-align:-0.15048pt" version="1.1" viewbox="0 0 11.8625 10.6125" width="11.8625" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,10.6125)">
<g transform="translate(72,-63.51)">
<text transform="matrix(1,0,0,-1,-71.95,63.71)">
<tspan style="font-size: 12.50px; " x="0" y="0">𝐶</tspan>
</text>
</g>
</g>
</svg> (MHz.)</td><td align="center">4242.7034 <svg height="9.3249998" id="M34" style="vertical-align:-1.09097pt" version="1.1" viewbox="0 0 10.825 9.3249998" width="10.825" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,9.325)">
<g transform="translate(72,-64.54)">
<text transform="matrix(1,0,0,-1,-71.95,65.67)">
<tspan style="font-size: 12.50px; " x="0" y="0">±</tspan>
</text>
</g>
</g>
</svg> 0.0004</td><td align="center">4223.524</td></tr><tr><td align="left"><svg height="14.375" id="M35" style="vertical-align:-3.24037pt" version="1.1" viewbox="0 0 20.3125 14.375" width="20.3125" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,14.375)">
<g transform="translate(72,-60.5)">
<text transform="matrix(1,0,0,-1,-71.95,63.79)">
<tspan style="font-size: 12.50px; " x="0" y="0">𝐷</tspan>
</text>
<text transform="matrix(1,0,0,-1,-62.07,60.66)">
<tspan style="font-size: 8.75px; " x="0" y="0">𝐽</tspan>
</text>
</g>
</g>
</svg> (kHz)</td><td align="center">1.031 <svg height="9.3249998" id="M36" style="vertical-align:-1.09097pt" version="1.1" viewbox="0 0 10.825 9.3249998" width="10.825" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,9.325)">
<g transform="translate(72,-64.54)">
<text transform="matrix(1,0,0,-1,-71.95,65.67)">
<tspan style="font-size: 12.50px; " x="0" y="0">±</tspan>
</text>
</g>
</g>
</svg> 0.001</td><td align="center">0.983</td></tr><tr><td align="left"><svg height="14.375" id="M37" style="vertical-align:-3.24037pt" version="1.1" viewbox="0 0 28.2125 14.375" width="28.2125" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,14.375)">
<g transform="translate(72,-60.5)">
<text transform="matrix(1,0,0,-1,-71.95,63.79)">
<tspan style="font-size: 12.50px; " x="0" y="0">𝐷</tspan>
</text>
<text transform="matrix(1,0,0,-1,-62.07,60.66)">
<tspan style="font-size: 8.75px; " x="0" y="0">𝐽</tspan>
<tspan style="font-size: 8.75px; " x="4.7260799" y="0">𝐾</tspan>
</text>
</g>
</g>
</svg> (kHz)</td><td align="center">−8.684 <svg height="9.3249998" id="M38" style="vertical-align:-1.09097pt" version="1.1" viewbox="0 0 10.825 9.3249998" width="10.825" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,9.325)">
<g transform="translate(72,-64.54)">
<text transform="matrix(1,0,0,-1,-71.95,65.67)">
<tspan style="font-size: 12.50px; " x="0" y="0">±</tspan>
</text>
</g>
</g>
</svg> 0.006</td><td align="center">−9.099</td></tr><tr><td align="left"><svg height="14.2375" id="M39" style="vertical-align:-3.13504pt" version="1.1" viewbox="0 0 22.299999 14.2375" width="22.299999" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,14.2375)">
<g transform="translate(72,-60.61)">
<text transform="matrix(1,0,0,-1,-71.95,63.79)">
<tspan style="font-size: 12.50px; " x="0" y="0">𝐷</tspan>
</text>
<text transform="matrix(1,0,0,-1,-62.07,60.66)">
<tspan style="font-size: 8.75px; " x="0" y="0">𝐾</tspan>
</text>
</g>
</g>
</svg> (kHz)</td><td align="center">361.949 <svg height="9.3249998" id="M40" style="vertical-align:-1.09097pt" version="1.1" viewbox="0 0 10.825 9.3249998" width="10.825" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,9.325)">
<g transform="translate(72,-64.54)">
<text transform="matrix(1,0,0,-1,-71.95,65.67)">
<tspan style="font-size: 12.50px; " x="0" y="0">±</tspan>
</text>
</g>
</g>
</svg> 0.963</td><td align="center">346.316</td></tr><tr><td align="left"><svg height="14.475" id="M41" style="vertical-align:-3.13504pt" version="1.1" viewbox="0 0 14.5375 14.475" width="14.5375" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,14.475)">
<g transform="translate(72,-60.42)">
<text transform="matrix(1,0,0,-1,-71.95,63.6)">
<tspan style="font-size: 12.50px; " x="0" y="0">𝑑</tspan>
</text>
<text transform="matrix(1,0,0,-1,-65.3,60.47)">
<tspan style="font-size: 8.75px; " x="0" y="0">1</tspan>
</text>
</g>
</g>
</svg> (kHz)</td><td align="center">−0.1197 <svg height="9.3249998" id="M42" style="vertical-align:-1.09097pt" version="1.1" viewbox="0 0 10.825 9.3249998" width="10.825" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,9.325)">
<g transform="translate(72,-64.54)">
<text transform="matrix(1,0,0,-1,-71.95,65.67)">
<tspan style="font-size: 12.50px; " x="0" y="0">±</tspan>
</text>
</g>
</g>
</svg> 0.0002</td><td align="center">−0.119</td></tr><tr><td align="left"><svg height="14.475" id="M43" style="vertical-align:-3.13504pt" version="1.1" viewbox="0 0 14.5375 14.475" width="14.5375" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,14.475)">
<g transform="translate(72,-60.42)">
<text transform="matrix(1,0,0,-1,-71.95,63.6)">
<tspan style="font-size: 12.50px; " x="0" y="0">𝑑</tspan>
</text>
<text transform="matrix(1,0,0,-1,-65.3,60.47)">
<tspan style="font-size: 8.75px; " x="0" y="0">2</tspan>
</text>
</g>
</g>
</svg> (kHz)</td><td align="center">−0.0069 <svg height="9.3249998" id="M44" style="vertical-align:-1.09097pt" version="1.1" viewbox="0 0 10.825 9.3249998" width="10.825" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,9.325)">
<g transform="translate(72,-64.54)">
<text transform="matrix(1,0,0,-1,-71.95,65.67)">
<tspan style="font-size: 12.50px; " x="0" y="0">±</tspan>
</text>
</g>
</g>
</svg> 0.0001</td><td align="center">−0.006</td></tr><tr><td align="left"><svg height="14.375" id="M45" style="vertical-align:-3.24037pt" version="1.1" viewbox="0 0 29.512501 14.375" width="29.512501" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,14.375)">
<g transform="translate(72,-60.5)">
<text transform="matrix(1,0,0,-1,-71.95,63.79)">
<tspan style="font-size: 12.50px; " x="0" y="0">𝐻</tspan>
</text>
<text transform="matrix(1,0,0,-1,-61.03,60.66)">
<tspan style="font-size: 8.75px; " x="0" y="0">𝐽</tspan>
<tspan style="font-size: 8.75px; " x="4.7260799" y="0">𝐾</tspan>
</text>
</g>
</g>
</svg> (Hz)</td><td align="center">0.014 <svg height="9.3249998" id="M46" style="vertical-align:-1.09097pt" version="1.1" viewbox="0 0 10.825 9.3249998" width="10.825" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,9.325)">
<g transform="translate(72,-64.54)">
<text transform="matrix(1,0,0,-1,-71.95,65.67)">
<tspan style="font-size: 12.50px; " x="0" y="0">±</tspan>
</text>
</g>
</g>
</svg> 0.012</td><td align="center"> </td></tr><tr><td align="left"><svg height="14.375" id="M47" style="vertical-align:-3.24037pt" version="1.1" viewbox="0 0 29.950001 14.375" width="29.950001" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,14.375)">
<g transform="translate(72,-60.5)">
<text transform="matrix(1,0,0,-1,-71.95,63.79)">
<tspan style="font-size: 12.50px; " x="0" y="0">𝐻</tspan>
</text>
<text transform="matrix(1,0,0,-1,-61.03,60.66)">
<tspan style="font-size: 8.75px; " x="0" y="0">𝐾</tspan>
<tspan style="font-size: 8.75px; " x="6.669024" y="0">𝐽</tspan>
</text>
</g>
</g>
</svg> (Hz)</td><td align="center">−0.490 <svg height="9.3249998" id="M48" style="vertical-align:-1.09097pt" version="1.1" viewbox="0 0 10.825 9.3249998" width="10.825" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,9.325)">
<g transform="translate(72,-64.54)">
<text transform="matrix(1,0,0,-1,-71.95,65.67)">
<tspan style="font-size: 12.50px; " x="0" y="0">±</tspan>
</text>
</g>
</g>
</svg> 0.021</td><td align="center"> </td></tr><tr><td align="left"><span style="width: 15.0625px;"><svg height="13.85" id="M49" style="vertical-align:-0.13794pt" version="1.1" viewbox="0 0 15.0625 13.85" width="15.0625" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,13.85)">
<g transform="translate(72,-60.92)">
<text transform="matrix(1,0,0,-1,-71.95,61.1)">
<tspan style="font-size: 12.50px; " x="0" y="0">𝜎</tspan>
</text>
<text transform="matrix(1,0,0,-1,-64.61,66.1)">
<tspan style="font-size: 8.75px; " x="0" y="0">𝑏</tspan>
</text>
</g>
</g>
</svg></span></td><td align="center">0.041</td><td align="center"> </td></tr><tr><td align="left"><span style="width: 15.1125px;"><svg height="11.2" id="M50" style="vertical-align:-0.0pt" version="1.1" viewbox="0 0 15.1125 11.2" width="15.1125" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,11.2)">
<g transform="translate(72,-63.04)">
<text transform="matrix(1,0,0,-1,-71.95,63.09)">
<tspan style="font-size: 12.50px; " x="0" y="0">𝜅</tspan>
</text>
<text transform="matrix(1,0,0,-1,-64.52,68.09)">
<tspan style="font-size: 8.75px; " x="0" y="0">𝑐</tspan>
</text>
</g>
</g>
</svg></span></td><td align="center">−0.9806</td><td align="center"> </td></tr><tr><td align="left"><span style="width: 18.512501px;"><svg height="13.8625" id="M51" style="vertical-align:-0.0pt" version="1.1" viewbox="0 0 18.512501 13.8625" width="18.512501" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,13.8625)">
<g transform="translate(72,-60.91)">
<text transform="matrix(1,0,0,-1,-71.95,60.96)">
<tspan style="font-size: 12.50px; " x="0" y="0">Δ</tspan>
</text>
<text transform="matrix(1,0,0,-1,-62.92,66.1)">
<tspan style="font-size: 8.75px; " x="0" y="0">𝑑</tspan>
</text>
</g>
</g>
</svg></span></td><td align="center">−0.018</td><td align="center"> </td></tr><tr><td align="left"><span style="width: 20.3125px;"><svg height="11.4125" id="M52" style="vertical-align:-0.0pt" version="1.1" viewbox="0 0 20.3125 11.4125" width="20.3125" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,11.4125)">
<g transform="translate(72,-62.87)">
<text transform="matrix(1,0,0,-1,-71.95,62.92)">
<tspan style="font-size: 12.50px; " x="0" y="0">𝑁</tspan>
</text>
<text transform="matrix(1,0,0,-1,-60.18,67.92)">
<tspan style="font-size: 8.75px; " x="0" y="0">e</tspan>
</text>
</g>
</g>
</svg></span></td><td align="center">224</td><td align="center"> </td></tr><tr class="table-tr"><td colspan="3"><hr class="tbody-hr"/></td></tr></table></td></tr><tr class="table-fn"><td><sup>
									b</sup>Standard deviation of the overall fit.<br/><sup>
									c</sup>Asymmetry parameter.<br/><sup>
									d</sup>Inertia defect <svg height="14.6875" id="M53" style="vertical-align:-3.2316pt" version="1.1" viewbox="0 0 106.2 14.6875" width="106.2" xmlns="http://www.w3.org/2000/svg">
<g transform="matrix(1.25,0,0,-1.25,0,14.6875)">
<g transform="translate(72,-60.25)">
<text transform="matrix(1,0,0,-1,-71.95,63.52)">
<tspan style="font-size: 12.50px; " x="0" y="0">Δ</tspan>
<tspan style="font-size: 12.50px; " x="12.490497" y="0">=</tspan>
<tspan style="font-size: 12.50px; " x="24.530886" y="0">𝐼</tspan>
</text>
<text transform="matrix(1,0,0,-1,-41.41,60.4)">
<tspan style="font-size: 8.75px; " x="0" y="0">𝑐</tspan>
</text>
<text transform="matrix(1,0,0,-1,-34.06,63.52)">
<tspan style="font-size: 12.50px; " x="0" y="0">−</tspan>
<tspan style="font-size: 12.50px; " x="11.327718" y="0">𝐼</tspan>
</text>
<text transform="matrix(1,0,0,-1,-16.72,60.4)">
<tspan style="font-size: 8.75px; " x="0" y="0">𝑏</tspan>
</text>
<text transform="matrix(1,0,0,-1,-9.33,63.52)">
<tspan style="font-size: 12.50px; " x="0" y="0">−</tspan>
<tspan style="font-size: 12.50px; " x="11.340221" y="0">𝐼</tspan>
</text>
<text transform="matrix(1,0,0,-1,8.01,60.4)">
<tspan style="font-size: 8.75px; " x="0" y="0">𝑎</tspan>
</text>
</g>
</g>
</svg>.<br/><sup>
									e</sup>Number of transitions used in the fit.<br/></td></tr></table>

Ground state rotational and centrifugal distortion constants of <i>trans</i>-propenal (CH<sub>2</sub>CHCOH).

Journal of Atomic and Molecular Physics

tab2

Table 2

Table 2: Millimeter-Wave Rotational Spectra of <i>trans</i>-Acrolein (Propenal) (CH<sub>2</sub>CHCOH): A DC Discharge Product of Allyl Alcohol (CH<sub>2</sub>CHCH<sub>2</sub>OH) Vapor and DFT Calculation 

Table 2 | Millimeter-Wave Rotational Spectra of trans-Acrolein (Propenal) (CH2CHCOH): A DC Discharge Product of Allyl Alcohol (CH2CHCH2OH) Vapor and DFT Calculation 