CH2=C(H)CH2D
		Deuterium
	Nuclear Quadrupole Coupling Constants
		in Propene-3-d1
	Deuterium nqcc's were determined in CH2=C(H)CH2D by Demaison et al. [1], which authors derived also a semi-experimental equilibrium structure (reSE).
	Calculation of the deuterium nqcc's in S-CH2=C(H)CH2D (D atom in symmetry plane) was made on the reSE equilibrium structure and on an ropt structure given by MP2/aug-cc-pVTZ optimization.  Calculated and experimental deuterium nqcc's are compared in Table 1.  Structure parameters are given in Table 2.
	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 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.
	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 B3LYP/6-31G(df,3p) model for calculation of the efg's/nqcc's.
	Table 1. D(7) - see figure below for atomic numbering - nqcc's in S-CH2=C(H)CH2D (kHz).  Calculation was made on the rese and ropt structures.     Calc /rese Calc /ropt Expt. [1]     D(7) Xaa - 90.4 - 90.1 - 95(4) Xbb 186.9 186.4 192(4) Xcc - 96.5 - 96.3 - 97(3) |Xab|   - 9.6   - 9.8   RMS 4.0 (3.1 %) 4.3 (3.4 %) RSD 1.1 (0.9 %) 1.1 (0.9 %)   Xxx - 90.7 - 90.5 Xyy - 96.5 - 96.3 Xzz 187.2 186.8 ETA 0.0308 0.0309 Øz,b 1.97 2.03 Øb,CD 1.87 1.93 Øz,CD 0.10 0.10
	Table 2.  Molecular structure parameters, rese and ropt = MP2/aug-cc-pVTZ optimization (Å and degrees).     C C  1  R1 C  2  R2  1  A2 H  1  R3  2  A3  3  D3 H  1  R4  2  A4  3  D4 H  2  R5  1  A5  4  D5 H  3  R6  2  A6  1  D6 H  3  R7  2  A7  1  D7 H  3  R8  2  A8  1  D8       rese       ropt R1=1.33148(26) R2=1.49530(25) R3=1.08246(31) R4=1.08124(26) R5=1.08497(19) R6=1.088664(88) R7=1.09197(16) R8=1.09197(16) A2=124.4570(50) A3=121.154(18) A4=121.407(32) A5=118.798(85) A6=111.025(12) A7=110.890(21) A8=110.890(21) D3=0. D4=180. D5=180. D6=0. D7=120.627(27) D8=-120.627(27)  R1=1.33495642  R2=1.49523208  R3=1.08273402  R4=1.08070611  R5=1.08514211  R6=1.08910958  R7=1.09092517  R8=1.09092517  A2=124.46566911  A3=121.03457388  A4=121.3592081  A5=118.68505792  A6=111.01233991  A7=110.9197465  A8=110.9197465  D3=0.  D4=180.  D5=180.  D6=0.  D7=120.61324176  D8=-120.61324176
	[1] J.Demaison, N.C.Craig, R.M.Gurusinghe, M.J.Tubergen, H.D.Rudolph, L.H.Coudert, P.G.Szalay, and A.G.Csázár, J.Phys.Chem. A 121(16),3155(2017).
	CH3D		H2CO		HOCl		HC(=O)OH
	Table of Contents
	Molecules/Deuterium
						CH2CHCH2D.html
						Last Modified 5 April 2017