Research Article
Millimeter-Wave Rotational Spectrum, Barrier to Internal Rotation, and DFT Calculation of o-Tolunitrile
Table 4
Spectroscopic constants of o-tolunitrile from the fit of observed A-E splitting and DFT values.
| | Constants | Experimental values | DFT values |
| | A/MHz | 2891.6469 (5)c | 2884.36 | | B/MHz | 1499.8809 (1)c | 1506.90 | | C/MHz | 993.5217 (6)c | 995.84 | | J/kHz | 0.039 (1)c | 0.0403 | | JK/kHz | 0.396 (5)c | 0.327 | | K/kHz | 0.38 (5)c | 0.601 | | δ j/kHz | 0.0116 (6)c | 0.0131 | | δ k/kHz | 0.236 (8)c | 0.206 | | Fit 1 | Fit 2 | DFT values | | /u | 3.23 ± 0.01 | 3.2 (fixed) | 3.25 | | θ a/degree | 53.33 ± 0.09 | 53.50 ± 0.03 | 55.45 | | θ b/degree | 36.67 ± 0.09 | 36.50 ± 0.03 | 34.55 | | /cal/mol | 533.47 ± 2.8 | 537.71 ± 0.10 | 608.41 |
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c[11].
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