CH2FNC
		Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Monofluoromethyl isocyanide
	Calculation was made of the 14N nqcc tensor in monofluoromethyl isocyanide on ropt structures given by B3P86/6-31G(3d,3p) and CCSD/cc-pVTZ optimization.  These calculated nqcc's are shown in Table 1.  Structure parameters are compared in Table 2, rotational constants and dipole moments in Table 3.  Centrifugal distortion constants are shown in Table 4.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor.  Subscripts x,y,z refer to the principal axes of the nqcc tensor.  ETA = (Xxx - Xyy)/Xzz.  Ø (degrees) is the angle between its subscripted parameters.  RSD is the residual standard deviation of calibration of the B3PW91/6-311+G(df,pd) model for calculation of the efg's/nqcc's.
	Table 1.  14N nqcc's in CH2FNC (MHz).  Calculation was made on ropt molecular structures given by B3P86/6-31G(3d,3p) and CCSD/cc-pVTZ optimization.     Calc. B3P86 Calc. CCSD Expt.     Xaa 0.412 0.400 Xbb - 0.204 - 0.186 Xcc - 0.208 - 0.214 |Xab| 0.392 0.405   RSD 0.030 (1.3 %) 0.030 (1.3 %)   Xxx - 0.395 - 0.393 Xyy - 0.208 - 0.214 Xzz 0.602 0.607 ETA - 0.311 - 0.295 Øz,a 25.92 27.08 Øa,NC 20.53 19.94 Øz,NC   5.39   7.14
	Table 2.  CH2FNC.  Structure parameters, B3P86/6-31G(3d,3p) and CCSD/cc-pVTZ (Å and degrees).    F  C,1,R1  N,2,R2,1,A2  H,2,R3,3,A3,1,D,0  H,2,R3,3,A3,1,-D,0  C,3,R5,2,A5,1,D1,0    B3P86    CCSD  R1=1.36569125  R2=1.40800039  R3=1.09304099  R5=1.17331874  A2=110.09202742  A3=109.29558527  A5=179.48270613  D=119.42261362  D1=180.  R1=1.35879081  R2=1.41794216  R3=1.08695596  R5=1.17093789  A2=109.817508  A3=108.9226764  A5=178.83561701  D=119.40103146  D1=180.
	Table 3.  CH2FNC.  Rotational constants (MHz) and Dipole Mopments (D) B3P86 CCSD   Expt A 36980 37332 B   5273   5262 C   4757   4752 |µa|  1.85  1.94 |µb|  2.53  2.52 |µc|  0 (symm)  0 (symm)
	Table 4.  CH2FNC.  Quartic Centrifugal Distortion Constants (kHz).  B3LYP/cc-pVTZ and MP2/cc-pVTZ. B3LYP MP2   Expt Delta_J 3.70 3.52 Delta_JK - 103. - 96.2 Delta_J 1671. 1589. delta_J 0.865 0.815 delta_K 20.3 19.7 D_J 3.62 3.45 D_JK - 102. - 95.7 D_K 1671. 1588. d_1 - 0.865 - 0.815 d-2 - 0.0405 - 0.0389
	CH3NC		CHF2NC		CF3NC		(CH3)3CNC
	Table of Contents
	Molecules/Nitrogen
						CH2FNC.html
						Last Modified 2 March 2014