Open Access
Table 8
Rotational constants of c-C3(CN)2.
| Constant | units | F12-DZ | F12-DZ-cCR | F12-TZ |
|---|---|---|---|---|
| Ae | MHz | 7907.6 | 7957.4 | 7913.6 |
| Be | MHz | 1558.9 | 1564.6 | 1560.7 |
| Ce | MHz | 1302.3 | 1307.4 | 1303.8 |
| A0 | MHz | 7917.1 | 7967.3 | 7923.0 |
| B0 | MHz | 1558.0 | 1563.5 | 1559.8 |
| C0 | MHz | 1300.2 | 1305.4 | 1301.6 |
| Δj | Hz | 415.914 | 416.018 | 417.561 |
| Δjk | kHz | −11.325 | −11.384 | −11.367 |
| Δk | kHz | 108.179 | 109.330 | 108.401 |
| δJ | Hz | 147.856 | 147.786 | 148.466 |
| δK | Hz | 873.535 | 876.629 | 875.637 |
| Φj | mHz | 1.119 | 1.117 | 1.126 |
| ΦK | Hz | 4.108 | 4.169 | 4.122 |
| ΦJK | mHz | −16.530 | −16.586 | −16.589 |
| ΦKJ | mHz | −212.244 | −214.214 | −213.595 |
| ϕj | μ.Hz | 510.191 | 509.199 | 513.219 |
| ϕjk | mHz | 2.165 | 2.173 | 2.176 |
| ϕk | mHz | 406.415 | 410.122 | 407.972 |
| Dipole | D | 0.08 | ||
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