Table 6.
Ground state rotational parameters Bg, 0 of thioformaldehyde isotopic species, vibrational ΔBi, v, electronic ΔBi, el and centrifugal corrections ΔBi, cent, coupled-cluster corrected semi-empirical equilibrium rotational parameters Bi, e(CCSD(T), and resulting equilibrium inertia defect Δe.
| Species | Bi | Bi, 0 | ΔBi, v(B3LYP) | ΔBi, v(MP2) | ΔBi, v(CCSD(T)) | ΔBi, el | ΔBi, cent | Bi, e(CCSD(T) | Δe | |
|---|---|---|---|---|---|---|---|---|---|---|
| H2CS | A | 291613.34 | 1671.810 | 1900.593 | 1958.684 | 843.435 | −0.608 | 294414.850 | ||
| B | 17698.994 | 63.975 | 68.066 | 74.002 | 1.294 | −0.608 | 17773.682 | |||
| C | 16652.498 | 98.197 | 102.170 | 108.190 | 0.218 | 0.912 | 16761.817 | −0.000064 | ||
| H2C33S | A | 291612.9 | 1672.606 | 1901.179 | 1959.382 | 843.435 | −0.598 | 294415.07 | ||
| B | 17538.843 | 63.279 | 67.354 | 73.212 | 1.282 | −0.598 | 17612.739 | |||
| C | 16510.639 | 96.945 | 100.900 | 106.845 | 0.216 | 0.897 | 16618.596 | −0.000049 | ||
| H2C34S | A | 291612.0 | 1673.333 | 1901.704 | 1960.038 | 843.435 | −0.588 | 294414.91 | ||
| B | 17388.498 | 62.627 | 66.686 | 72.472 | 1.271 | −0.588 | 17461.653 | |||
| C | 16377.325 | 95.774 | 99.712 | 105.586 | 0.215 | 0.882 | 16484.009 | −0.000030 | ||
| H2C36S | A | 291609.7 | 1674.700 | 1902.681 | 1961.244 | 843.435 | −0.571 | 294413.75 | ||
| B | 17111.828 | 61.430 | 65.458 | 71.122 | 1.251 | −0.571 | 17183.630 | |||
| C | 16131.646 | 93.630 | 97.537 | 103.282 | 0.211 | 0.857 | 16235.996 | 0.000019 | ||
 CS |
A | 291628.8 | 1657.739 | 1884.781 | 1943.937 | 843.435 | −0.567 | 294415.62 | ||
| B | 16998.786 | 59.621 | 63.806 | 69.345 | 1.243 | −0.567 | 17068.807 | |||
| C | 16031.192 | 91.529 | 95.565 | 101.210 | 0.210 | 0.850 | 16133.462 | 0.000008 | ||
 C34S |
A | 291638. | 1658.041 | 1885.861 | 1944.755 | 843.435 | −0.548 | 294426. | ||
| B | 16685.867 | 57.814 | 61.982 | 67.761 | 1.220 | −0.548 | 16754.300 | |||
| C | 15752.571 | 89.600 | 93.602 | 98.981 | 0.206 | 0.822 | 15852.580 | −0.000705 | ||
| HDCS | A | 202715.3 | 930.335 | 1041.110 | 1070.464 | 585.478 | −0.466 | 204370.79 | ||
| B | 16110.811 | 56.576 | 58.665 | 64.156 | 1.178 | −0.466 | 16175.679 | |||
| C | 14891.548 | 88.063 | 90.525 | 95.721 | 0.195 | 0.699 | 14988.163 | 0.00255 | ||
| D2CS | A | 146399.0 | 645.743 | 736.128 | 751.566 | 422.765 | −0.369 | 147572.97 | ||
| B | 14904.267 | 50.835 | 51.155 | 56.344 | 1.089 | −0.369 | 14961.330 | |||
| C | 13495.845 | 80.217 | 80.936 | 85.563 | 0.177 | 0.554 | 13582.139 | 0.00547 |
Notes.
ΔBi, v = ∑j
calculated by different quantum-chemical means as detailed in Sect. 3. All numbers in units of MHz, except Δe in units of amu Å2.
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