C6H10O
		Oxygen
	Nuclear Quadrupole Coupling Constants
		in Cyclohexene Oxide
	Calculation was made here of the 17O nqcc's in cyclohexene oxide on a molecular structure given by B3LYP/cc-pVTZ optimization.  These calculated nqcc's are compared with the experimental values of Frohman et al. [1] in Table 1.  Structure parameters are given in Z-matrix format in Table 2, rotational constants in Table 3.
	In Table 1, the subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.  RMS is the root mean square difference between calculated and experimental nqcc's (percent of the average experimental value).  RSD is the calibration residual standard deviation of the B1LYP/6-311++G(3df,3p)  model for calculation of the efg's/nqcc's.
	Table 1.  17O nqcc's in Cyclohexene Oxide  (MHz).  Calculation was made on B3LYP/cc-pVTZ optimized structure.   Calc Expt. [1]   17O Xaa 8.860 8.855(5) Xbb - 4.646 - 4.560(4) Xcc - 4.214 - 4.296(4) Xab 1.420 RMS 0.068 (1.2 %) RSD 0.041 (1.4 %) Xxx - 4.743 Xyy - 7.582 Xzz 12.325 ETA 0.230 Øz,n * 1.00
	* Øz,n is angle (degrees) between z-axis and normal to COC plane.
	Table 2.  Cyclohexene Oxide.  Molecular structure parameters, ropt = B3LYP/cc-pVTZ optimization. (Å and degrees).      C  C,1,B1  C,1,B2,2,A1  C,2,B3,1,A2,3,D1,0  C,3,B4,1,A3,2,D2,0  C,5,B5,3,A4,1,D3,0  O,1,B6,2,A5,4,D4,0  H,1,B7,7,A6,2,D5,0  H,2,B8,1,A7,7,D6,0  H,3,B9,1,A8,7,D7,0  H,3,B10,1,A9,7,D8,0  H,4,B11,2,A10,1,D9,0  H,4,B12,2,A11,1,D10,0  H,5,B13,3,A12,1,D11,0  H,5,B14,3,A13,1,D12,0  H,6,B15,5,A14,3,D13,0  H,6,B16,5,A15,3,D14,0       Variables:  B1=1.47045288  B2=1.50850653  B3=1.51524676  B4=1.53238756  B5=1.53009215  B6=1.43207554  B7=1.08742052  B8=1.08649577  B9=1.095148  B10=1.09314304  B11=1.09333722  B12=1.09213942  B13=1.09137511  B14=1.09197226  B15=1.09473394  B16=1.09148569  A1=120.89720976  A2=121.56992897  A3=112.49431728  A4=110.87855644  A5=59.41675151  A6=113.7271631  A7=117.91779966  A8=107.82921702  A9=109.19602174  A10=107.64597516  A11=108.95077006  A12=109.44268523  A13=109.44449421  A14=108.6841646  A15=110.5221766  D1=0.63844047  D2=-20.2073494  D3=50.0750442  D4=-103.77928697  D5=109.89837224  D6=101.17738983  D7=169.66637159  D8=-74.91540227  D9=111.03257736  D10=-133.92464434  D11=171.92401982  D12=-71.17902125  D13=58.6556617  D14=175.0813422
	Table 3.  Cyclohexene Oxide, 17O species.  Rotational constants (MHz).  Calc = B3LYP/cc-pVTZ          Calc.    Expt [1] A      3865. 3857.2961(2) B      3097. 3104.8432(2) C      2083. 2091.5161(2)
	[1] D.J.Frohman, S.E.Novick, and W.C.Pringle, J.Phys.Chem. A 117,13691(2013).
	Ethylene Oxide
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	Molecules/Oxygen
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						Last Modified 9 May 2018