CH3CHClCN
	Chlorine and Nitrogen
	Nuclear Quadrupole Coupling Constants
		in 2-Chloropropionitrile
	Calculation of the chlorine and nitrogen nqcc tensors in 2-chloropropionitrile was made on a structure derived ab initio as discussed below.   Calculated chlorine nqcc's are compared with the the experimental values in Tables 1 and 2.  Nitrogen nqcc's are shown in Tables 3 and 4.  Structure parameters are given in Table 5, atomic coordinates in Table 6, and rotational constants in Table 7.
	In Tables 1 - 4, 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.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
	RMS is the root mean square difference between calculated and experimental nqcc's (percentage of the average experimental nqcc).  RSD is the residual standard deviation of calibration of the model for calculation of the nqcc's.
	Table 1.  35Cl nqcc's in CH3CHClCN (MHz).     Calc. Expt. [1]     35Cl Xaa - 31.14 - 28.24(51) Xbb   1.78   0.97 ** Xcc 29.36 27.27 ** Xab* - 50.76 Xac* - 26.02 Xbc* - 19.25   RMS 2.12 (11.2 %) RSD 0.49 (1.1 %)   Xxx 38.57 Xyy 39.24 Xzz - 77.82 ETA 0.009 Øz,CCl 1.54
	* Algebraic signs of the the off-diagonal nqcc's correspond to the molecular a,b,c coordinates given below in Table 6.
	** Derived here from the experimental Xaa and Xbb - Xcc = - 26.30(63) MHz [1].
	Table 2.  37Cl nqcc's in CH3CHClCN (MHz).     Calc. Expt. [1]     37Cl Xaa - 26.09 - 23.41(93) Xbb   2.87   0.60 ** Xcc 23.22 22.80 ** Xab* - 39.53 Xac* - 20.69 Xbc* - 14.71   RMS 2.04 (13.1 %) RSD 0.44 (1.1 %)   Xxx 30.40 Xyy 30.93 Xzz - 61.33 ETA 0.009 Øz,CCl 1.54
	** Derived here from the experimental Xaa and Xbb - Xcc = - 22.20(86) MHz [1].
	Table 3.  14N nqcc's in CH3CH35ClCN (MHz).     Calc. Expt.     14N Xaa - 2.805 Xbb 1.056 Xcc 1.749 Xab* 2.447 Xac* 1.352 Xbc* - 0.486   RSD 0.030 (1.3 %)   Xxx 1.996 Xyy 2.332 Xzz - 4.327 ETA 0.078 Øz,CN 0.16
	* Algebraic signs of the the off-diagonal nqcc's correspond to the molecular a,b,c coordinates given below in Table 6.
	Table 4.  14N nqcc's in CH3CH37ClCN (MHz).     Calc. Expt.     14N Xaa - 2.708 Xbb 0.961 Xcc 1.747 Xab* 2.519 Xac* 1.345 Xbc* - 0.513   RSD 0.030 (1.3 %)
	Molecular Structure
	The molecular structure was optimized at the MP2/6-311G(d,p) level of theory.  The optimized C-C, C-C(N), and CN bond lengths were corrected using equations obtained from linear regression analyses of the data given in Tables VIII and IX of Ref. [2].   For the CCl bond, the structure was optimized at the MP2/6-311+G(2d,p) level and corrected by linear regression analysis of the data given in Table 4 of Ref. [3].  The CH bond lengths were corrected using r = 1.001 ropt, where ropt is obtained by MP2/6-31G(d,p) optimization [4].  Interatomic angles used in the calculation are those given by MP2/6-311+G(2d,p) optimization.
	Table 5.  2-Chloropropionitrile.  Heavy atom structure parameters (Å and degrees).  The complete structure is given here in Z-Matrix format.   NC(7) 1.1566 C(7)C(1) 1.4601 C(1)Cl 1.7874 C(1)C(2) 1.5162 NC(7)C(1) 178.04 C(7)C(1)C(2) 111.79 C(2)C(1)Cl 110.56
	Table 6.  2-Chloropropionitrile.  Atomic coordinates.  Normal species.   a (Å) b (Å) c (Å) C(1) 0.0251 0.4343 0.4431 C(2) - 0.0889 1.8048 - 0.1953 H(3) - 0.0481 0.5009 1.5286 H(4) 0.7343 2.4332 0.1447 H(5) - 0.0464 1.7214 - 1.2793 H(6) - 1.0329 2.2644 0.0907 C(7) 1.2860 - 0.2188 0.1031 N(8) 2.3033 - 0.7016 - 0.1608 Cl(9) - 1.3304 - 0.6118 - 0.0700
	Table 7.  2-Chloropropionitrile.  Rotational constants (MHz).  Normal species.   Calc. ropt    Expt. [1] A 6031.7 5973.3196(104) B 3058.1 3049.4864(79) C 2159.5 2147.1990(66)
	[1] T.Ogata, N.Yamashita, and S.Takata, J.Mol.Struct. 412,39(1997).
	[2] J.Demaison, J.Cosléou, R.Bocquet, and A.G.Lesarri, J.Mol.Spectrosc. 167,400(1994).
	[3] I.Merke, L.Poteau, G.Wlodarczak, A.Bouddou, and J.Demaison, J.Mol.Spectrosc. 177,232(1996).
	[4] J.Demaison and G.Wlodarczak, Structural Chem. 5,57(1994).
	g-3-Chloropropionitrile			t-3-Chloropropionitrile
	Ethyl Cyanide			Chloroacetonitrile
	Ethyl Chloride
	Table of Contents
	Molecules/Chlorine
	Molecules/Nitrogen
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						Last Modified 1 July 2006