C6H5-C(=O)NH2
		Nitrogen
	Nuclear Quadrupole Coupling Constants
	in Benzamide
	Calculation of the nitrogen nqcc's in benzamide was made here on molecular structures given by B3LYP/6-311++G(d,p) and B3LYP/6-311++G(3df,3pd) optimization.  These are compared with the experimental nqcc's of Aviles Moreno et al. [1] in Table 1.  Structure parameters are given in Table 2, rotational constants in Table 3.
	In Table 1, 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.
	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 B3PW91/6-311+G(df,pd) model for calculation of the nitrogen efg's/nqcc's.
	NOTE:  This C1 conformer, at the B3LYP/6-311++G(d,p) level of theory, is more stable than the planar Cs conformer by 1.5 kJ/mole.
	Table 1.  14N nqcc's in Benzamide (MHz).  Calculation was made on the (1) B3LYP/6-311++G(d,p) and (2) B3LYP/6-311++G(3df,3pd) optimized structures.     Calc. (1) Calc. (2) Expt. [1]     Xaa 1.967 1.972 1.89312(94) Xbb 0.981 1.082 1.29001 Xcc - 2.948 - 3.054 - 3.18313(66) Xab - 0.155 - 0.130 Xac 0.099 0.071 Xbc 2.948 2.245   RMS 0.228 (10.7 %) 0.148 (7.0 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx 1.913 1.919 Xyy 2.140 2.122 Xzz - 4.053 - 4.041 ETA 0.0559 0.0504
	Table 2.  Benzamide.  ropt = (1) B3LYP/6-311++G(d,p) and (2) B3LYP/6-311++G(3df,3pd) optimized structure (Å and degrees).    C  O,1,B1  N,1,B2,2,A1  H,3,B3,1,A2,2,D1,0  C,1,B4,2,A3,3,D2,0  C,5,B5,1,A4,2,D3,0  C,5,B6,1,A5,2,D4,0  C,6,B7,5,A6,1,D5,0  H,6,B8,5,A7,1,D6,0  C,7,B9,5,A8,1,D7,0  H,7,B10,5,A9,1,D8,0  C,8,B11,6,A10,5,D9,0  H,8,B12,6,A11,5,D10,0  H,10,B13,7,A12,5,D11,0  H,12,B14,8,A13,6,D12,0  H,3,B15,1,A14,2,D13,0       ropt (1)       ropt (2)  B1=1.22010586  B2=1.37296355  B3=1.00656666  B4=1.50348744  B5=1.3999567  B6=1.39902899  B7=1.39320215  B8=1.08425222  B9=1.39086977  B10=1.0829969  B11=1.39374053  B12=1.08410427  B13=1.08410369  B14=1.0842341  B15=1.00884313  A1=121.67196264  A2=121.11451427  A3=121.99036618  A4=123.14713977  A5=117.582348  A6=120.32164324  A7=120.49666861  A8=120.36399719  A9=118.44948102  A10=120.05477659  A11=119.82166818  A12=119.84151879  A13=120.00737378  A14=116.19246292  D1=160.90997777  D2=-178.97214321  D3=157.72738001  D4=-21.13246318  D5=-179.47272753  D6=-1.69363514  D7=-179.96896784  D8=0.1802869  D9=-0.23493452  D10=179.24068519  D11=179.48589379  D12=-179.84704858  D13=7.31531461  B1=1.21751725  B2=1.36855485  B3=1.00397102  B4=1.5009681  B5=1.396193  B6=1.39538584  B7=1.38952714  B8=1.08174098  B9=1.38720042  B10=1.08048773  B11=1.38999695  B12=1.0815577  B13=1.08156358  B14=1.08173431  B15=1.00645383  A1=121.56793742  A2=121.29361409  A3=121.94025277  A4=123.21998445  A5=117.5892375  A6=120.39073434  A7=120.50627333  A8=120.41452822  A9=118.41225691  A10=120.02392822  A11=119.82946278  A12=119.84551405  A13=120.00303812  A14=116.35556048  D1=162.15280347  D2=-179.02698039  D3=158.89288957  D4=-20.10664323  D5=-179.50463032  D6=-1.66166562  D7=-179.94191267  D8=0.16085249  D9=-0.27102255  D10=179.24658097  D11=179.497947  D12=-179.83919626  D13=7.18330612
	Table 3.  Benzamide.  Rotational Constants (MHz).  Calc = (1) B3LYP/6-311++G(d,p) and (2) B3LYP/6-311++G(3df,3pd) optimized structures.     Calc (1) Calc (2)    Expt. [1] A   3821.   3843. 3815.695178(310) B   1211.   1217. 1216.517274(88) C     935.     938.   934.408639(77)
	[1] J.R.Aviles Moreno, T.Deleporte, T.R.Huet, C.Puzzarini, and D.Petitprez, Abstract RC12, 60th International Symposium on Molecular Spectroscopy, Ohio State University, Columbus, Ohio, 2005.  Presentation can be found here.
	Benzanilide
	Formamide		Acetamide		N-Ethylformamide		trans-Acetanilide
	N-Acetylglycine			trans-Formanilide			cis-Formanilide
	N-Methylacetamide			Propionamide			Amides
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	Molecules/Nitrogen
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						Last Modified 24 Feb 2016