Table 1
Experimental results and quantum chemical calculations for the two conformers of 3-methylbutyronitrile.
| Parameter | Exp. | B3LYP/cc-PVTZ | MP2/cc-pVTZ | MP2/aug-cc-pVTZ | MP3/cc-pVTZ | MP3(MP2)/aug-cc-pVTZa |
|---|---|---|---|---|---|---|
| anti-conformerb | ||||||
| ΔE | 0 | 0.9 | 0.9 | 0 | 0 | |
| A | 7363.75 | 7348.75 | 7446.01 | 7443.70 | 7410.54 | |
| B | 2107.16 | 2089.74 | 2121.59 | 2124.01 | 2110.98 | |
| C | 1762.08 | 1749.23 | 1776.53 | 1777.91 | 1767.50 | |
| DK × 103 | 2.470 | 2.552585 | 2.767820 | |||
| DJK × 103 | 4.022 | 4.258574 | 4.122134 | |||
| DJ × 103 | 0.346 | 0.326543 | 0.360434 | |||
| d1 × 106 | −68.780 | −64.893 | −71.733 | |||
| d2 × 106 | −20.464 | −20.582 | −20.757 | |||
| χaa | −3.077 | −3.500 | −2.867 | −2.822 | −3.370 | −3.149 |
| χbb | 1.248 | 1.456 | 1.155 | 1.131 | 1.378 | 1.259 |
| χcc | 1.829c | 2.044 | 1.712 | 1.691 | 1.991 | 1.891 |
| χz | −4.731 | −3.933 | −4.311 | |||
| η | 0.035 | 0.022 | 0.027 | |||
| μa | 3.901 | 3.741 | 3.860 | 3.823 | 3.943 | |
| μb | 1.112 | 1.102 | 1.136 | 1.121 | 1.168 | |
| μc | 0.561 | 0.516 | 0.526 | 0.547 | 0.543 | |
| κ | −0.8768 | −0.8784 | −0.8783 | −0.8778 | −0.8783 | |
| gauche-conformerd | ||||||
| ΔE | 0.9 | 0 | 0 | 0.1 | 0.2 | |
| A | 5293.82 | 5351.55 | 5308.52 | 5301.35 | 5332.73 | |
| B | 2456.44 | 2411.15 | 2485.240 | 2489.13 | 2458.71 | |
| C | 2270.25 | 2217.70 | 2306.780 | 2310.97 | 2272.44 | |
| DK × 103 | −2.780 | −3.966136 | −2.858301 | |||
| DJK × 103 | 4.610 | 5.842707 | 4.550832 | |||
| DJ × 103 | 1.109 | 1.037313 | 1.165022 | |||
| d1 × 106 | 36.301 | 22.157 | 44.040 | |||
| d2 × 106 | 4.096 | -4.750 | 5.569 | |||
| χaa | −1.440 | − 1.723 | − 1.330 | − 1.297 | − 1.604 | − 1.4531 |
| χbb | 2.011 | 2.264 | 1.904 | 1.874 | 2.207 | 2.074 |
| χcc | −0.571c | −0.541 | − 0.574 | −0.576 | −0.603 | −0.621 |
| χac | 3.1 | 3.555 | 2.963 | 2.921 | 3.445 | 3.246 |
| χz | −4.706 | −4.735 | −4.310 | |||
| η | 0.0439 | 0.033 | 0.037 | |||
| μa | 3.364 | 3.188 | 3.289 | 3.277 | 3.362 | |
| μb | 0.000 | 0.000 | 0.000 | 0.000 | 0.000 | |
| μc | 2.240 | 2.183 | 2.252 | 2.238 | 2.311 | |
| κ | −0.8768 | −0.8765 | -0.8811 | −0.8808 | −0.8783 | |
Notes. Relative energies (ΔE in kJ mol−1), as well as rotational constants (MHz), 14N nuclear electric quadrupole coupling parameters (MHz), and dipole moment components (Debye) are given. The dimensionless asymmetry parameter ηe and Ray’s asymmetry parameter κf (dimensionless) were determined. (a)Geometries are based on MP2 calculations; (b)C1-symmetry; (c) derived values; (d) Cs -symmetry; (e) η = (χx − χy)∕χz; (f) κ = (2B − A − C)∕(A − C).
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