OC4H8NC(=O)H
	Nitrogen
	Nuclear Quadrupole Coupling Constants
	in N-Formylmorpholine
	Nitrogen nqcc's in N-formylmorpholine were determined by Lou et al. [1].
	Calculation of the nqcc's was made here on molecular structures derived by B3P86/6-31G(3d,3p) and B3LYP/cc-pVTZ optimization.  Calculated and experimental nqcc's are compared in Tables 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; 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 efg's/nqcc's.
	Table 1. 14N nqcc's in N-Formylmorpholine (MHz).  Calculation was made on ropt structures given by (1) B3P86/6-31G(3d,3p) and (2) B3LYP/cc-pVTZ optimization.     Calc. (1) Calc. (2) Expt. [1]     Xaa 1.477 1.501 1.479(2) Xbb 2.131 2.175 2.196(4) Xcc - 3.608 - 3.676 - 3.675(5) Xab 0.297 0.286 Xac - 1.522 1.520 Xbc 0.619 - 0.592   RMS 0.054 (2.2 %) 0.014 (0.58 %) RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx 1.856 1.875 Xyy 2.246 2.280 Xzz - 4.102 - 4.155 ETA 0.095 0.097
	Table 2. N-Formylmorpholine: B3P86/6-31G(3d,3p) and B3LYP/cc-pVTZ structure parameters (Å and degrees).    N  C,1,B1  C,2,B2,1,A1  C,1,B3,2,A2,3,D1,0  C,1,B4,2,A3,3,D2,0  H,2,B5,1,A4,5,D3,0  H,2,B6,1,A5,5,D4,0  H,3,B7,2,A6,1,D5,0  H,3,B8,2,A7,1,D6,0  H,4,B9,1,A8,5,D7,0  H,4,B10,1,A9,5,D8,0  H,5,B11,1,A10,2,D9,0  H,5,B12,1,A11,2,D10,0  C,1,B13,5,A12,4,D11,0  H,14,B14,1,A13,5,D12,0  O,14,B15,1,A14,5,D13,0  O,3,B16,2,A15,1,D14,0 B3P86/6-31G(3d,3p) B3LYP/cc-pVTZ  B1=1.4504487  B2=1.51988358  B3=2.42428157  B4=1.44714916  B5=1.09753899  B6=1.09138766  B7=1.09168307  B8=1.10062847  B9=1.09211683  B10=1.10141123  B11=1.09816423  B12=1.09374696  B13=1.35554993  B14=1.10723021  B15=1.21421826  B16=1.41621037  A1=109.25138805  A2=90.5859043  A3=115.54779821  A4=109.54490684  A5=107.68812418  A6=110.71730571  A7=109.81411974  A8=144.56016738  A9=94.34420781  A10=109.97570574  A11=109.10042372  A12=123.14107027  A13=111.75354059  A14=125.43827247  A15=111.20903744  D1=-23.15813521  D2=-50.49976635  D3=69.61649459  D4=-172.22241052  D5=171.86870946  D6=-68.10210578  D7=12.17453809  D8=-119.31251262  D9=-69.07295725  D10=172.28435713  D11=-128.34392858  D12=-0.28379271  D13=179.5735838  D14=53.66136997  B1=1.4575392  B2=1.52366066  B3=2.43580895  B4=1.45350733  B5=1.09498577  B6=1.08773072  B7=1.08892506  B8=1.09755627  B9=1.08934387  B10=1.09832581  B11=1.09556282  B12=1.09059549  B13=1.35860802  B14=1.10440639  B15=1.21407399  B16=1.42359163  A1=109.42213192  A2=90.61146225  A3=115.44658303  A4=109.51607307  A5=107.94887591  A6=110.66136341  A7=109.78969074  A8=144.38199083  A9=94.60925393  A10=109.97800447  A11=109.22233966  A12=123.06486085  A13=111.87486511  A14=125.62069116  A15=111.35165907  D1=-23.30594974  D2=-50.5458748  D3=69.59825615  D4=-172.25442538  D5=171.479758  D6=-68.5205036  D7=12.86835233  D8=-118.88942044  D9=-69.11850984  D10=172.24244928  D11=-130.10477638  D12=1.02626688  D13=-179.21771511  D14=53.28101112
	Table 4.  N-Formylmorpholine: Rotational Constants (MHz); B3P86/6-31G(3d,3p), B3LYP/cc-pVTZ, and Experimental.      B3P86  B3LYP    Expt. [1] A     4268.    4256. 4226.363(20) B     1556.    1540. 1551.8643(3) C     1247.    1232. 1244.2501(3)
	N-Nitrosomorpholine		N-Formylpyrrolidine		N-Formylpiperidine
	[1] Q.Lou, K.W.Hwang, X.Z.Liu, C.Sahi, R.K.Bohn, and C.W.Bock, J.Mol.Struct. 445,117(1998).
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