Table A.2.
MP2/cc-pVTZ anharmonic vibrational frequencies, first-order vibration-rotation α coefficients, and intensities of the fundamental modes of maleonitrile.
| Mode | Energy (cm−1) | Symmetry a | IR intensity (km mol−1) | αi(a) (cm−1) b | αi(b) (cm−1) b | αi(c) (cm−1) b |
|---|---|---|---|---|---|---|
| 1 | 3105 | A1 | 0.32 | −11.3 | 9.3 | 4.1 |
| 2 | 2125 | A1 | 11.01 | 26.9 | 4.0 | 4.1 |
| 3 | 1602 | A1 | 0.07 | 42.4 | −7.9 | −1.1 |
| 4 | 1209 | A1 | 0.41 | 42.8 | −23.4 | −8.1 |
| 5 | 874 | A1 | 4.35 | −30.4 | 20.2 | 8.8 |
| 6 | 454 | A1 | 0.06 | −48.3 | 11.7 | 3.4 |
| 7 | 101 | A1 | 2.63 | −31.6 | −10.1 | −1.8 |
| 8 | 963 | A2 | 0.00 | 18.1 | −2.7 | −1.9 |
| 9 | 588 | A2 | 0.00 | 8.0 | −2.8 | −1.3 |
| 10 | 222 | A2 | 0.00 | 85.4 | −6.6 | −5.2 |
| 11 | 769 | B1 | 36.04 | 13.7 | −2.8 | −1.5 |
| 12 | 362 | B1 | 0.06 | −8.0 | 2.8 | 0.0 |
| 13 | 3115 | B2 | 5.96 | −11.5 | 9.3 | 4.1 |
| 14 | 2136 | B2 | 8.58 | 25.5 | 4.9 | 4.4 |
| 15 | 1380 | B2 | 0.06 | 15.4 | −7.0 | −1.3 |
| 16 | 1019 | B2 | 2.54 | 14.0 | −2.9 | 0.7 |
| 17 | 722 | B2 | 1.12 | −10.3 | 1.5 | 1.7 |
| 18 | 253 | B2 | 4.62 | −88.0 | −8.6 | −4.8 |
a Symmetry species of the C2v point group.b First order vibration-rotation α coefficients of the i vibrational mode along the axes, a, b, c. Those coefficients were employed to calculate the rotational constants of each vibrational mode following the expression Bν= Be − ∑iαi (νi + 1/2), where Be is the rotational constant in the equilibrium.
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