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Table 2
Different spectroscopical constants of CH2CN−, CHDCN−, and CD2CN− in gas phase at MP2/aug-cc-pVTZ level of theory.
| Species | Constants | Theoretical values in MHz | Experimental values in MHz | Our calculated values in MHz |
| by Fortenberry et al. (2013) | (Lykke et al. (1987) | |||
| at CCSD(T)/aug-cc-pVQZ level of theory | ||||
|
|
||||
| A0 | 233 945.4 | 278 636.4(±4.197095) | 298 584.615 | |
| B0 | 10 823.22 | 10 145.79(±0.599585) | 10 069.925 | |
| C0 | 10 386.01 | 9805.043(±0.629564) | 9687.183 | |
| Ae | 230 904.9 | – | 287 675.631 | |
| Be | 10 849.79 | – | 10 086.765 | |
| Ce | 10 445.37 | – | 9745.074 | |
τ
|
–100.708 | – | –87.6704 | |
|
–0.020 | – | –0.0155 | |
|
–0.017 | – | –0.013 | |
| CH2CN− |
|
–1.812 | – | –1.540 |
|
0.043 | – | –0.01594 | |
|
-0.018 | – | –0.01436 | |
| DJ | 0.005 | 0.0049465(±0.00029979) | 0.0035 | |
| DJK | 0.434 | 0.3888308(±0.00449689) | 0.3823 | |
| DK | 24.739 | 30.06319(±0.06295642) | 21.531 | |
| d1 | 0.000 | –0.0002698(±0.00005396) | –0.0001297 | |
| d2 | 0.000 | –0.000175678(±0.00002308) | –0.000032387 | |
|
|
||||
| A0 | – | – | 203 788.893 | |
| B0 | – | – | 9432.261 | |
| C0 | – | – | 8960.774 | |
| Ae | – | – | 197 655.384 | |
| Be | – | – | 9454.839 | |
| Ce | – | – | 9023.214 | |
|
– | – | –52.524 | |
|
|
– | – | –0.0144 | |
|
|
– | – | –0.0115 | |
| CHDCN− |
|
– | – | –1.268 |
|
|
– | – | 0.0469 | |
|
|
– | – | –0.0128 | |
| DJ | – | – | 0.0031 | |
| DJK | – | – | 0.2994 | |
| DK | – | – | 12.828 | |
| d1 | – | – | –0.0001804 | |
| d2 | – | – | –0.00005339 | |
|
|
||||
| A0 | – | 140 757.7(±4.496888) | 147 451.465 | |
| B0 | – | 9004.927(±0.329772) | 8916.168 | |
| C0 | – | 8487.186(±0.329772) | 8353.217 | |
| Ae | – | – | 143 948.398 | |
| Be | – | – | 8939.687 | |
| Ce | – | – | 8416.965 | |
|
|
– | – | –21.951 | |
|
|
– | – | –0.0127 | |
|
|
– | – | –0.00967 | |
| CD2CN− |
|
– | – | –1.0326 |
|
|
– | – | 0.01407 | |
|
|
– | – | –0.01096 | |
| DJ | – | 0.003165808(±0.00013191) | 0.0026 | |
| DJK | – | 0.2320094(±0.00233838) | 0.2498 | |
| DK | – | 7.10808(±0.13190870) | 5.235 | |
| d1 | – | –0.0000288(±0.00004797) | –0.0001928 | |
| d2 | – | –0.00008094(±0.00001229) | –0.000070902 | |
Notes. The numbers in the parentheses represent the errors (in MHZ) of the fit to the entire band obtained by Lykke et al. (1987).
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