H2C=Se
		Deuterium
	Nuclear Quadrupole Coupling Constants
		in Selenoformaldehyde
	Calculation was made here of the deuterium nqcc tensor in selenoformaldehyde on the substitution structure of Brown et al. [1].  These are given in Tables 1 and 2.  Structure parameters are given in Table 3.
	In Table 1, 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 a-axis is coincident with the twofold symmetry axis.  The nqcc y-axis is chosen coincident with the inertia c-axis, which is perpendicular to the plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the calibration residual standard deviation for the B3LYP/6-31G(df,3p) model for calculation of the nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Table 1.  Deuterium nqcc's in D2C=Se (kHz).  Calculation was made on the rs structure [1].      Calc.  Expt.     2H Xaa - 19.8 Xbb 109.1 Xcc - 89.3 Xab ± 119.7   RSD 1.1 (0.9 %)   Xxx - 91.3 Xyy - 89.3 Xzz 180.6 ETA - 0.0107 Øz,a 120.85 Øa,CD 121.03 Øz,CD     0.18
	Table 2.  Deuterium nqcc's in HDC=Se (kHz).  Calculation was made on the rs structure [1].      Calc.  Expt.     2H Xaa   - 8.8 Xbb   98.1 Xcc - 89.3 Xab ± 125.0   RSD 1.1 (0.9 %)
	Table 3.  H2C=Se Structure parameters, rs [1]					C=Se = 1.7531 Å
						CH = 1.0904 Å
						HCH = 117.93o
	[1] R.D.Brown, P.D.Godfrey, D.McNaughton, and P.R.Taylor, J.Mol.Spectrosc. 120,292(1986).
	H2Si=S		H2C=O		H2C=S		H2Si=O
	Table of Contents
	Molecules/Deuterium
						H2CSe.html
						Last Modified 7 June 2010