Methyls
		Deuterium
	Nuclear Quadrupole Coupling Constants
		in Methane Derivatives
	Calculated deuterium nqcc's in methane and methane derivatives are collected in Table 1.  CH Bond lengths are collected in Table 2.
	In Table 1, Øz,CD (degrees) is the angle between the z-principal axis and the CD bond direction.  ETA = (Xxx - Xyy)/Xzz.
	Table 1. Deuterium nqcc's, Methane Derivatives.    References given after Xzz are for the structure on which the calculation was made.  Otherwise, the structure is referenced in Table 2.   Xzz /kHz ETA Øz,CD   CDH3 193.4(12) *   0   0 CDF3 167.7(154)   0   0 CDCl3 182.7(23)   0   0   CD2F2 179.9(34) - 0.038 0.2 CD2Cl2 181.4(13) [5] - 0.042 0.09 178.9 [6] - 0.043 0.09 187.2(35) [7] - 0.041 0.09 CD2Br2 182.2 - 0.034 0.25 CD2(CN)2 178.6 - 0.044 0.33   CD3F 182.7(22) 0.082 0.15 CD3Cl 184.9(57) [11] 0.062 0.07 187.0(6) [12] 0.062 186.2(46) [13] 0.061 CD3Br 190.3 0.046 0.15 CD3CN 187.2(34) 0.040 0.30 HCCCD3 186.9(11) 0.029 0.24
	* The estimated uncertainties in the calculated Xzz are due only to the uncertainties in the CH bond lengths (see Table 2).
	Calculations of the nqcc's shown in Table 1 were made on the experimental re structures shown in Table 2.  In Table 2, r(CH) = 1.001*ropt, where ropt is a MP2/6-31G(d,p) optimization [17].  These latter bond lengths are shown for comparison.
	Table 2. CH Bond lengths, re and r (see above) (Å).  References are for the equilibrium bond lengths.   re(CH) r(CH) Ref.   CDH3 1.0858(10) 1.087 [1] CDF3 1.091(14) 1.087 [2] CDCl3 1.080(2) 1.084 [3]   CD2F2 1.084(3) 1.089 [4] CD2Cl2 1.0851(11) 1.085 [5] 1.0874 [6] 1.080(3) [7] CD2Br2 1.0845 1.083 [8] CD2(CN)2 1.091 1.092 [9]   CD3F 1.088(2) 1.089 [10] CD3Cl 1.0872(50) 1.086 [11] 1.0854(5) [12] 1.086(4) [13] CD3Br 1.0823 1.084 [14] CD3CN 1.087(3) 1.089 ]15] HCCCD3 1.089(1) 1.090 [16]
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