H2C=C=O  d1 and d2
		Deuterium
	Nuclear Quadrupole Coupling Constants
	in Ketene
	Calculation of the D nuclear quadrupole coupling constant tensors in d2 and d1 Ketene was made here on an re molecular structure derived by Guarnieri et al. [1], and on an approximate equilibrium structure given by MP2/aug-cc-pVTZ optimization with empirically corrected equilibrium C=C and C=O bond lengths.
	In Tables 1 and 2, 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.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the calibration residual standard deviation of the B3LYP/6-31G(df,3p) model for calculation of the nqcc's.
	Table 1.  Deuterium nqcc's in D2C=C=O (kHz).  Calculation was made on the (1) re structure of Guarnieri, and (2) the approximate MP2/aug-cc-pVTZ re structure.     Calc. (1) Calc. (2) Expt [2]     Xaa - 18.4 - 18.9 Xbb - Xcc 250.6 251.3 246(5) Xbb 134.5 135.1 Xcc - 116.1 - 116.2 |Xac| 126.4 126.1   RSD 1.1 (0.86 %) 1.1 (0.86 %)   Xxx - 89.7 - 89.6 Xyy - 116.1 - 116.2 Xzz 205.8 205.8 ETA 0.128 0.129 Øa,z 60.576 60.71 Øa,CD 60.885 61.03 Øz,CD   0.309   0.32
	Table 2.  Deuterium nqcc's in DHC=C=O (kHz).  Calculation was made on the (1) re structure of Guarnieri, and (2) the approximate MP2/aug-cc-pVTZ re structure.     Calc. (1) Calc. (2) Expt [2]     Xaa   - 9.7 - 10.2 Xbb - Xcc 241.9 242.6 240(15) Xbb 125.8 126.4 Xcc - 116.1 - 116.2 |Xac| 131.3 131.0   RSD 1.1 (0.86 %) 1.1 (0.86 %)
	Table 3.  D2C=C=O Structure parameters (Å and degrees): (1) re structure of Guarnieri, (2) the approximate MP2/aug-cc-pVTZ re structure.   Point Group: C2V   re (1) re (2) CH 1.0763(1) 1.0763 C=C 1.3122(6) 1.3135 C=O 1.1607(6) 1.1585 CCH 119.115(11) 118.97
	[1] A.Guarnieri, J.Demaison, and H.D.Rudolph, J.Mol.Struct. 969,1(2010).
	[2] V.W.Weiss and W.H.Flygare, J.Chem.Phys. 45,3475(1966).
	H2C=C=17O		H2C=O		H2C=S		H2CF2
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						Last Modified 25 April 2013