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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.

(a)

All values from this work unless indicated otherwise. Numbers in parentheses are one standard deviation in units of the least significant figures.

(b)

Quantum-chemical calculations as detailed in Sect. 3.

(c)

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).

(d)

Calculated rotational energies from Yachmenev et al. (2011) were adjusted to experimental energies by refining the structural parameters (Yachmenev et al. 2013).

(e)

Substitution structure rs for H2CS isotopolog from Johnson et al. (1971).

(f)

Substitution structure rs and ground state average structure rz for H2CS isotopolog from Cox et al. (1982).

(g)

Ground state average structure rz for H2CS isotopolog and estimate of equilibrium bond lengths from rz (Turner et al. 1981).

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