H2CS
		Deuterium and Sulfur
	Nuclear Quadrupole Coupling Constants
		in Thioformaldehyde
	Sulfur-33 nqcc's in thioformaldehyde were determined by Brown et al. [1].  Equilibrium molecular structures were reported by Carter and Handy [2] and Turner et al. [3].
	Calculation was made here of the deuterium and sulfur nqcc's on the equilibrium structure of Carter and Handy.  The results for deuterium are given in Table 1.  In Table 2, the calculated nqcc's for sulfur are compared with the experimental values.  The molecular structure parameters are shown in Table 3.
	In Table 2, RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation for the model for calculation of the nqcc's, B3LYP/6-31G(df,3p) for deuterium, and B3LYP/6-311G(3df,3p) and B3LYP/TZV+(3df,3p) for sulfur.
	Subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.  The b-axis is coincident with the twofold symmetry axis.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
	Table 1.  Deuterium nqcc's in D2CS (kHz).  Calculation was made on the equilibrium structure of Carter and Handy [2].       Calc.  Expt.     2H Xaa - 18.7 Xbb 110.4 Xcc - 91.7 Xab ± 124.2   Xxx - 94.1 Xyy - 91.7 Xzz 185.8 ETA - 0.013 Øz,a 58.73 Øa,CD 58.12 Øz,CD   0.61
	Table 2.  33S nqcc's in H2CS (MHz).  Calculation was made on the equilibrium structure of Carter and Handy [2].      Calc [a] B3LYP/6-311G(3df,3p)   Calc [b] B3LYP/TZV+(3df,3p)   Calc. [a] Calc. [b]  Expt. [1]     Xaa - 12.50 - 12.42 - 11.898(18) Xbb 49.85 49.99 49.981(12) Xcc - 37.34 - 37.57 - 38.083(18)   RMS 0.56 (1.7 %) 0.42 (1.2 %) RSD 0.39 (1.7 %) 0.35 (1.5 %)
	Table 3.  Molecular structure parameters (Å and degrees). re [2] re [3] CH 1.0856 1.0856 CS 1.6110 1.6110 HCS 121.88 HCH 117.21
	[1] R.D.Brown, P.D.Godfrey, D.McNaughton, and K.Yamanouchi, Mol.Phys. 62,1429(1987).
	[2] S.Carter and N.C.Handy, J.Mol.Spectrosc. 192,263(1998).
	[3] P.H.Turner, L.Halonen, and I.M.Mills, J.Mol.Spectrosc. 88,402(1981).
	A.P.Cox, S.D.Hubbard, and H.Kato, J.Mol.Spectrosc. 93,196(1982):  rz structure of H2CS; CS = 1.6138(4) Å, CH = 1.0962(6) Å, HCH = 116o16(6)', and of D2CS; CS = 1.6136 Å, CD = 1.0931(4) Å, DCD = 116o25(5)'.  And for 33S, Xaa = -11.7 MHz, Xbb - Xcc = 88.1 MHz.
	D.R.Johnson, F.X.Powell, and W.H.Kirchoff, J.Mol.Spectrosc. 39,136(1971).  Substitution Structure: CS = 1.6108(9) Å, CH = 1.0925(9) Å, and HCH = 116.87(5)o.
	H2O		H2CO		H2S
	Table of Contents
	Molecules/Deuterium
	Molecules/Sulfur
						H2CS.html
						Last Modified 26 Sept 2004