HCCl
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in Chlorocarbene
	Calculation of the chlorine nqcc's in chlorocarbene (monochloromethylene) was made on ro and rz structures derived by Kakimoto et al. [1]; on a structure derived by MP2/aug-cc-pVTZ(G03) optimization (ropt), and on this structure but with an empirically corrected CCl bond length (~ re).  See here.  These calculated nqcc's are compared with the experimental nqcc's of Yamamoto et al. [2] in Tables 1 - 4.  Structure parameters are compared in Table 5, rotational constants in Table 6.
	In Tables 1 - 4, subscripts a,b,c refer to the principal axes of the inertia tensor; 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 molecular plane.  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.  RSD is the standard deviation of the residuals of the calibration of the B1LYP/TZV(3df,2p) model for calculation of the nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Table 1.  35Cl nqcc's in HCCl (MHz).  Calculation was made on the ro and rz structures [1].     Calc. ro  Calc. rz Expt. [2]     Xaa - 46.28 - 45.93 - 45.7907(20) Xbb 55.04 54.94 54.1(21) Xcc - 8.76 - 9.02 - 8.3 |Xab|   3.12   4.39   RMS 0.66 (2.2 %) 0.65 (2.1 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 55.13 55.14 Xyy - 8.76 - 9.02 Xzz - 46.37 - 46.12 ETA - 1.378 - 1.391 Øz,a 1.76 2.48 Øa,CCl 3.57 3.43 Øz,CCl 1.81 0.94
	Table 2.  37Cl nqcc's in HCCl (MHz).  Calculation was made on the ro and rz structures [1].     Calc. ro  Calc. rz Expt. [2]     Xaa - 36.47 - 36.20 - 36.0905(21) Xbb 43.38 43.31 42.3(22) Xcc - 6.90 - 7.11 - 6.2 |Xab|   2.44   3.44   RMS 0.78 (3.2 %) 0.78 (3.3 %) RSD 0.44 (1.1 %) 0.44 (1.1 %)
	Table 3.  35Cl nqcc's in HCCl (MHz).  Calculation was made on the ropt and ~ re structures.     Calc. ropt  Calc. ~ re Expt. [2]     Xaa - 45.54 - 45.34 - 45.7907(20) Xbb 55.04 55.05 54.1(21) Xcc - 9.50 - 9.71 - 8.3 |Xab|   4.17   4.20   RMS 0.89 (2.8 %) 1.02 (2.8 %) RSD 0.49 (1.1 %) 0.49 (1.1 %)   Xxx 55.21 55.22 Xyy - 9.50 - 9.71 Xzz - 45.71 - 45.52 ETA - 1.416 - 1.426 Øz,a 2.37 2.39 Øa,CCl 3.42 3.43 Øz,CCl 1.05 1.04
	Table 4.  37Cl nqcc's in HCCl (MHz).  Calculation was made on the ropt and ~ re structures.     Calc. ropt  Calc. ~ re Expt. [2]     Xaa - 35.89 - 35.74 - 36.0905(21) Xbb 43.38 43.39 42.3(22) Xcc - 7.49 - 7.65 - 6.2 |Xab|   3.27   3.30   RMS 0.98 (3.4 %) 1.07 (3.8 %) RSD 0.44 (1.1 %) 0.44 (1.1 %)
	Table 5.  HCCl.  Molecular structure parameters (Å and degrees).         ro      rz ClC 1.687(11) 1.6961(25) CH 1.130(36) 1.1188(71) ClCH 105.1(47) 101.4(12)   ropt    ~ re ClC 1.6864 1.6833 CH 1.1049 1.1049 ClCH 102.328 102.328
	Table 6.  HC35Cl.  Rotational Constants (MHz).     ropt   ~ re   Expt. [1] A 479 231. 479 261. 472 453.(61) B   18 245.6   18 312.2   18 130.6(16) C   17 576.4   17 638.2   17 429.3(16)
	[1] M.Kakimoto, S.Saito, and E.Hirota, J.Mol.Spectrosc. 97,194(1983).
	[2] S.Yamamoto, H.Habara, E.Kim, and H.Nagasaka, J.Chem.Phys. 115,6007(2001).
	A.Rizzo, C.Puzzarini, S.Coriani, and J.Gauss, J.Chem.Phys. 124,064302(2006).  CCSD(T) caculation of the nuclear quadrupole coupling constants.
	CCl2		HSiCl		HGeCl
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	Molecules/Chlorine
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						Last Modified 1 April 2008