CH2=C(Cl)-CH2Cl
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in anti-2,3-Dichloropropene
	Chlorine nqcc's in anti- and gauche-2,3-dichloropropene were determined by Dikkumbura et al. [1].  The results for anti are given on this page.  See here for gauche.
	Calculation of the chlorine nqcc tensors was made here on molecular structures given by MP2/aug-cc-pVTZ optimization (ropt) and on this same structures but with empirically corrected bond lenghts for C-C, C=C, and CCl (reemp).  These calculated nqcc's are compared with the experimental values in Tables 1 - 5.  Structure parameters are given in Table 6, rotational constants in Table 7.
	In Tables 1 - 5, subscripts a,b,c refer to the principal axes of the inertia tensor; x,y,z to the principal axes of the nqcc tensor.  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 of the B1LYP/TZV(3df,2p) model for calculation of the efg's/nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	NOTE:  The experimental results given below in Tables 1 - 4 were derived here using Kisiel's program QDIAG.f and data given in Table 4.4 of Ref. [1].
	Table 1.  35Cl(2) nqcc's in CH2=C35Cl(2)-CH235Cl(3) (MHz).     Calculation was made on the MP2/aug-cc-pVTZ optimized molecular structure (ropt), and on this same structure but with empirically corrected bond lenghts for C-C, C=C, and CCl (reemp).    ropt reemp  Expt. [1]     Xaa - 54.52 - 54.35 - 53.985(20) Xbb 21.98 21.93 21.266(28) Xcc 32.54 32.42 32.718(28) |Xab| 38.63 38.56 39.3(4)   RMS 0.52 (1.5 %) 0.47 (1.3 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 38.09 38.02 38.05(29) Xyy 32.54 32.42 32.718(28) Xzz - 70.63 - 70.44 - 70.77(29) ETA - 0.0785 - 0.0795 Øz,a 22.64 22.66 Øa,CCl 22.97 23.00 Øz,CCl   0.33   0.34
	Table 2.  35Cl(3) nqcc's in CH2=C35Cl(2)-CH235Cl(3) (MHz).     Calculation was made on the MP2/aug-cc-pVTZ optimized molecular structure (ropt), and on this same structure but with empirically corrected bond lenghts for C-C, C=C, and CCl (reemp).    ropt reemp  Expt. [1]     Xaa - 61.81 - 61.63 - 61.298(19) Xbb 23.59 23.49 23.629(35) Xcc 38.22 38.13 37.669(35) |Xab| 35.24 35.23 35.1(4)   RMS 0.52 (1.3 %) 0.34 (0.8 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 36.25 36.18 36.26(26) Xyy 38.22 38.13 37.669(35) Xzz - 74.47 - 74.31 - 73.93(25) ETA 0.0264 0.0263 Øz,a 19.77 19.81 Øa,CCl 20.39 20.42 Øz,CCl   0.62   0.61
	Table 3.  Cl nqcc's in CH2=C35Cl(2)-CH237Cl(3) (MHz).     Calculation was made on the MP2/aug-cc-pVTZ optimized molecular structure (ropt), and on this same structure but with empirically corrected bond lenghts for C-C, C=C, and CCl (reemp).    ropt reemp Expt. [1]   Xaa (35Cl) - 54.37 - 54.19 - 53.840(40) Xbb 21.82 21.78 21.116(61) Xcc 32.55 32.42 32.724(61) |Xab| 38.78 38.70 38.5(4)   RMS 0.52 (1.5 %) 0.47 (1.3 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xaa (37Cl) - 48.60 - 48.46 - 48.180(33) Xbb 18.48 18.41 18.514(51) Xcc 30.12 30.05 29.666(51) |Xab| 27.90 27.89 27.3(5) RMS 0.36 (1.1 %) 0.28 (0.9 %) RSD 0.44 (1.1 %) 0.44 (1.1 %)
	Table 4.  Cl nqcc's in CH2=C37Cl(2)-CH235Cl(3) (MHz).     Calculation was made on the MP2/aug-cc-pVTZ optimized molecular structure (ropt), and on this same structure but with empirically corrected bond lenghts for C-C, C=C, and CCl (reemp).    ropt reemp Expt. [1]   Xaa (37Cl) - 43.28 - 43.13 - 42.833(27) Xbb 17.63 17.58 17.023(29) Xcc 25.65 25.55 25.811(29) |Xab| 30.14 30.08 29.6(6)   RMS 0.44 (1.5 %) 0.40 (1.4 %) RSD 0.44 (1.1 %) 0.44 (1.1 %)   Xaa (35Cl) - 62.16 - 61.98 - 61.627(27) Xbb 23.94 23.84 24.005(33) Xcc 38.22 38.13 37.621(33) |Xab| 34.81 34.80 34.8(4) RMS 0.46 (1.1 %) 0.37 (0.9 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)
	Table 5.  37Cl nqcc's in CH2=C37Cl(2)-CH237Cl(3) (MHz).     Calculation was made on the MP2/aug-cc-pVTZ optimized molecular structure (ropt), and on this same structure but with empirically corrected bond lenghts for C-C, C=C, and CCl (reemp).    ropt reemp Expt.   Xaa  Cl(2) - 43.15 - 43.01 Xbb 17.50 17.46 Xcc 25.65 25.55 |Xab| 30.26 30.20   RMS RSD 0.44 (1.1 %) 0.44 (1.1 %)   Xaa  Cl(3) - 48.88 - 48.74 Xbb 18.76 18.68 Xcc 30.12 30.05 |Xab| 27.57 27.56 RMS RSD 0.44 (1.1 %) 0.44 (1.1 %)
	Table 6.  anti-2,3-Dichloropropene.  MP2/aug-cc-pVTZ optimized molecular structure parameters, ropt (Å and degrees).  Corrected reemp C-C, C=C, and CCl bond lengths are given in parentheses.      Cl  C,1,B1  C,2,B2,1,A1  C,2,B3,1,A2,3,D1,0  H,4,B4,2,A3,3,D2,0  H,4,B5,2,A4,3,D3,0  Cl,3,B6,2,A5,6,D4,0  H,3,B7,2,A6,6,D5,0  H,3,B8,2,A7,6,D6,0  B1=1.74145198     (1.7382)  B2=1.49570896     (1.4948)  B3=1.33014094     (1.3264)  B4=1.07896193  B5=1.07907951  B6=1.77687373     (1.7736)  B7=1.08847846  B8=1.08847846  A1=110.57870729  A2=121.09597581  A3=120.75689643  A4=119.36160552  A5=113.16231851  A6=109.89077777  A7=109.89077777  D1=180.  D2=180.  D3=0.  D4=0.  D5=120.27379228  D6=-120.27379228
	Table 7. anti-2,3-Dichloropropene.  Rotational constants (MHz).  35,35 species.    ropt reemp   Expt. [1] A 8338. 8368. 8289.58(10) B 1510. 1515. 1504.71295(24) C 1289. 1293. 1283.65307(24)
	[1] A.S.Dikkumbura, Masters Theses, Eastern Illinois University, 2016.  Faculty Advisor: R.A.Peebles.  Available for download at http://thekeep.elu.edu/theses/2443
	gauche-2,3-Dichloropropene			2-Chloropropene		cis-3-Chloropropene
	gauche-3-Chloropropene			Chloropropenes
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						Last Modified 14 July 2016