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

Table 6

Comparison of the molecular bond lengths, dipole moment, and total energy of trans-propenal calculated by various methods and basis sets with the experimental values.

Models	Basis sets	Bond lengths between							Dipole Moment (D)	Energy (eV)
		1C–2H	1C–3H	1C–4C	4C–5H	4C–6C	6C–7H	6C–8O
	6-31+g(d, p)	1.088	1.085	1.340	1.087	1.474	1.112	1.218	3.515	−5220.511
B3LYP	6-31++g(d, 2p)	1.087	1.084	1.340	1.086	1.474	1.111	1.218	3.502	−5220.755
	6-311++g(d, 2p)	1.084	1.081	1.335	1.083	1.474	1.109	1.211	3.464	−5221.979
	6-31g	1.088	1.084	1.341	1.086	1.465	1.106	1.239	3.542	−5216.647
B3PW91	6-31++g(d, 2p)	1.085	1.082	1.334	1.084	1.471	1.111	1.208	3.491	−5218.334
	6-311+g(d, 2p)	1.085	1.082	1.334	1.084	1.417	1.111	1.208	3.434	−5219.694
	6-31g	1.086	1.083	1.339	1.085	1.463	1.104	1.236	3.564	−5217.218
MPW1PW91	6-31++g(d, 2p)	1.086	1.083	1.336	1.085	1.470	1.110	1.213	3.481	−5219.204
	6-311++g(d, 2p)	1.084	1.081	1.332	1.083	1.469	1.109	1.205	3.443	−5220.238
	6-311g	1.093	1.090	1.348	1.092	1.467	1.115	1.250	3.392	−5213.844
PBEPBE	6-31++g(d, 2p)	1.096	1.092	1.349	1.095	1.475	1.123	1.228	3.394	−5214.252
	6-311++g(d, 2p)	1.093	1.089	1.344	1.092	1.474	1.121	1.221	3.367	−5215.531
Expt.^p		1.089	1.081	1.341	1.084	1.468	1.113	1.215	3.117

^pRef. [13].