Table 7.
Quantum-chemical and experimental bond lengths (pm) and bond angle (deg) of thioformaldehydea.
| Methodb | r(CS) | r(CH) | ∠(HCS) | |
|---|---|---|---|---|
| B3LYP/TZ | 160.614 | 108.786 | 122.202 | |
| B3LYP/QZ | 160.516 | 108.711 | 122.208 | |
| B3LYP/awQZ | 160.506 | 108.716 | 122.198 | |
| MP2/TZ | 160.991 | 108.627 | 121.881 | |
| MP2/QZ | 160.670 | 108.533 | 121.825 | |
| MP2/awCQZ | 160.622 | 108.550 | 121.794 | |
| ae-MP2/awCQZ | 160.188 | 108.390 | 121.767 | |
| CCSD(T)/TZ | 161.826 | 108.766 | 121.928 | |
| CCSD(T)/QZ | 161.415 | 108.683 | 121.841 | |
| ae-CCSD(T)/wCQZ | 160.890 | 108.531 | 121.855 | |
| ae-CCSD(T)/wC5Z | 160.797 | 108.512 | 121.815 | |
| CCSD(T)/QZ*c | 160.90 | 108.53 | 121.77 | |
| dito, refinedd | 160.895 | 108.685 | 121.75 | |
| rse | 161.08 (9) | 109.25 (9) | 121.57 (3) | |
| rsf | 161.077 (1) | 108.692 (3) | 121.74 (2) | |
| rzf | 161.38 (4) | 109.62 (6) | 121.87 (5) | |
| rzg | 161.57 (8) | 109.92 (21) | 121.33 (29) | |
| re(rz)g | 161.10 (8) | 108.56 (21) | ||
| rI, ϵ | 161.025 (30) | 109.246 (21) | 121.562 (12) | |
 (B3LYP) |
160.975 (2) | 108.526 (6) | 121.706 (5) | |
 (MP2) |
160.934 (6) | 108.556 (15) | 121.759 (13) | |
 (CCSD(T)) |
160.909 (1) | 108.531 (2) | 121.758 (2) |
Notes.
All values from this work unless indicated otherwise. Numbers in parentheses are one standard deviation in units of the least significant figures.
Quantum-chemical calculations as detailed in Sect. 3.
CCSD(T) calculation with basis sets up to QZ quality with extrapolation to infinite basis set size and with several corrections (Yachmenev et al. 2011).
Calculated rotational energies from Yachmenev et al. (2011) were adjusted to experimental energies by refining the structural parameters (Yachmenev et al. 2013).
Substitution structure rs for H2CS isotopolog from Johnson et al. (1971).
Substitution structure rs and ground state average structure rz for H2CS isotopolog from Cox et al. (1982).
Ground state average structure rz for H2CS isotopolog and estimate of equilibrium bond lengths from rz (Turner et al. 1981).
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