C6Cl2F8
	Chlorine
	Nuclear Quadrupole Coupling Constants
		in1,2-Dichloroperfluorocyclohexene
	Chlorine nqcc tensors in 1,2-dichloroperfluorocyclohexene (C6Cl2F8) were calculated here on an ropt molecular structure given by B3LYP/cc-pVTZ optimization, assuming C2 symmetry.  These calculated nqcc's are compared with experimental values of Long et al. [1] in Tables 1 - 3.  Structure parameters in Z-matrix format are given in Table 4, rotational constants in Table 5.
	In Tables 1 - 3, 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.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is the angle between its subscripted parameters.
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's.  RSD is the calibration residual standard deviation for the B1LYP/TZV(3df,2p) model for calculation of the efg's/nqcc's.
	Table 1.  Chlorine nqcc's in 35-35 species of C6Cl2F8 (MHz).  Calculation was made on the B3LYP/cc-pVTZ ropt structure.     Calc Expt [1]     35Cl Xaa - 42.72 - 42.54(1) Xbb   9.63   9.74(3) Xcc 33.09 32.80(3) Xab +/- 56.79 50.(1) * Xac -/+ 3.16 Xbc 2.31   RMS 0.21 (0.73 %) RSD 0.49 (1.1 %)     Xxx 45.99 Xyy 33.22 Xzz - 79.21 ETA - 0.161 Øz,CCl   0.25
	* Absolute value.
	Table 2.  Chlorine nqcc's in 35-37 species of C6Cl2F8 (MHz).  Calculation was made on the B3LYP/cc-pVTZ ropt structure.     Calc Expt [1]     35Cl Xaa - 35.57 - 41.87(6) Xbb   2.48   9.16(8) Xcc 33.09 32.71(6) Xab +/- 59.56 57.(11) * Xac -/+ 3.03 Xbc 2.52     RMS 5.30 (19. %) RSD 0.49 (1.1 %)     37Cl Xaa - 38.99 - 32.61(6) Xbb 12.91   6.88(8) Xcc 26.08 25.73(6) Xab +/- 41.90 20.(9) * Xac -/+ 2.55 Xbc 1.64     RMS 5.07 (23. %) RSD 0.44 (1.1 %)
	* Absolute value.
	Table 3.  Chlorine nqcc's in 37-37 species of C6Cl2F8 (MHz).  Calculation was made on the B3LYP/cc-pVTZ ropt structure.     Calc Expt [1]     37Cl Xaa - 33.67 - 33.63(7) Xbb   7.58   7.30(9) Xcc 26.08 26.33(6) Xab +/- 44.76 Xac -/+ 2.46 Xbc 1.81   RMS 0.22 (0.98 %) RSD 0.49 (1.1 %)
	Table 4.  1,2-Dichloroperfluorocyclohexene.  Molecular structure parameters, ropt (Å and degrees).  C  C,1,B1  C,2,B2,1,A1  C,3,B3,2,A2,1,D1,0  C,4,B4,3,A3,2,D2,0  C,5,B5,4,A4,3,D3,0  Cl,3,B6,2,A5,1,D4,0  Cl,2,B7,1,A6,6,D5,0  F,1,B8,2,A7,3,D6,0  F,1,B9,2,A8,3,D7,0  F,4,B10,3,A9,2,D8,0  F,4,B11,3,A10,2,D9,0  F,5,B12,4,A11,3,D10,0  F,5,B13,4,A12,3,D11,0  F,6,B14,5,A13,4,D12,0  F,6,B15,5,A14,4,D13,0  B1=1.51470488  B2=1.3364136  B3=1.51470488  B4=1.55383013  B5=1.54035209  B6=1.72033466  B7=1.72033466  B8=1.35661143  B9=1.35168967  B10=1.35661143  B11=1.35168967  B12=1.34295166  B13=1.3512382  B14=1.3512382  B15=1.34295166  A1=123.44723094  A2=123.44723094  A3=113.16184245  A4=111.5440059  A5=122.72932721  A6=113.79452042  A7=109.51790167  A8=110.33052764  A9=109.51790167  A10=110.33052764  A11=109.60079589  A12=108.52594165  A13=108.55804566  A14=109.85327218  D1=2.34658948  D2=-15.77414858  D3=42.27338602  D4=-179.73191983  D5=166.13673335  D6=105.8004466  D7=-136.33608563  D8=105.8004466  D9=-136.33608563  D10=164.15515238  D11=-77.27559531  D12=63.4086004  D13=-177.85717882
	Table 5.  1,2-Dichloroperfluorocyclohexene.  Rotational constants (MHz).   Species Calc/ropt   Expt [1] 35,35 A   539.6 543.5846(6) B   476.9 481.2432(1) C   315.3 318.3963(1) 35,37 A   537.0 540.9719(6) B   470.9 475.2343(2) C   311.9 314.8772(3) 37,37 A   533.8 540.2234(7) B   465.6 464.0948(7) C   308.5 311.887(1)
	[1] B.E.Long, E.A.Arsenault, L.Hansen, and S.A.Cooke, Abstract RE11, 69th International Symposium on Molecular Spectroscopy, Champaign-Urbana, Ill. 2014.
	1,2-Dichloroperfluorocyclobutene				1,2-Dichloroperfluorocyclopentene
	Table of Contents
	Molecules/Chlorine
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						Last Modified 5 Aug 2014