Table A.1
Theoretically computed equilibrium geometries (a), dipole moments (b), relative energy (c), and equilibrium rotational constants(c) of PGIM isomers and comparison with previous works.
| Z-PGIM | E-PGIM | |||||||
|---|---|---|---|---|---|---|---|---|
| This work | Ref. (1) (d) | Ref. (2) (e) | This work | Ref. (1) (d) | Ref. (2) (e) | |||
| C ≡C | /Å | 1.2074 | 1.1845 | 1.226 | 1.2066 | 1.1838 | 1.225 | |
| C− C | /Å | 1.4374 | 1.4480 | 1.460 | 1.4345 | 1.4444 | 1.457 | |
| C=N | /Å | 1.2767 | 1.2504 | 1.288 | 1.2770 | 1.2506 | 1.289 | |
| H− C | /Å | 1.0635 | 1.0558 | 1.076 | 1.0634 | 1.0557 | 1.076 | |
| C− H | /Å | 1.0863 | 1.0780 | 1.100 | 1.0903 | 1.0827 | 1.102 | |
| N− H | /Å | 1.0199 | 1.0060 | 1.029 | 1.0184 | 1.0046 | 1.028 | |
| ∠(C–C–H) | /deg | 116.52 | 115.82 | 115.54 | 114.60 | |||
| ∠(H–C=N) | /deg | 118.11 | 118.38 | 123.32 | 123.98 | |||
| ∠(H–N=C) | /deg | 110.49 | 111.97 | 109.75 | 109.92 | 110.94 | 109.06 | |
| ∠(C–C=N) | /deg | 125.37 | 125.80 | 126.68 | 121.14 | 121.42 | 121.00 | |
| μa | /D | 2.1449 | 2.39 | 0.2567 | 0.23 | |||
| μb | /D | 0.1674 | 0.26 | 1.9346 | 2.13 | |||
| E0 | /kcal mol−1 | 0.0 | 0.0 | 0.0 | 0.8510 | 1.037 | 0.697 | |
| Ae | /MHz | 54525.6766 | 56884.0 | 63330.757 | 65775.0 | |||
| Be | /MHz | 4876.6255 | 4924.0 | 4772.651 | 4833.0 | |||
| Ce | /MHz | 4476.2794 | 4531.0 | 4438.187 | 4502.0 | |||
Notes. (a) Extrapolated “best value”, CCSD(T)/CBS+CV. (b) Extrapolated CCSD(T)/CBS+CV (absolute values). (c)See Appendix A for explanation. (d)Ref. (1) is Sugie et al. (1985), computed at the HF/4-31G* level of theory. (e)Ref. (2) is Osman et al. (2014), computed at the CCSD/aug-cc-pVDZ level of theory.
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