NH2-C6H4-OH
		Nitrogen
	Nuclear Quadrupole Coupling Constants
	in 3-Aminophenol
	The microwave spectrum of 3-aminophenol was assigned by Filsinger et al. [1].  Rotational constants, dipole moments, and 14N nqcc's were determined for both cis and trans conformers.
	cis-3-Aminophenol					trans-3-Aminophenol
	Calculation of the spectroscopic parameters was made on molecular structures given by B3P86/6-31G(3d,3p) optimization.
	In Tables 1 and 2 - which show the calculated nqcc tensors - 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 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.
	Structure parameters are given in Z-matrix format in Table 3, rotational constants and dipole moments in Table 4.
	Table 1.  Nitrogen nqcc's in cis-3-Aminophenol (MHz).  Calculation was made on B3P86/6-31G(3d,3p) ropt structure.     Calc Expt [1]     14N Xaa 2.134 2.2776(34) Xbb 1.986 1.951 Xcc - 4.120 - 4.228 Xab - 0.079 Xac 1.273 Xbc - 0.911   RMS 0.104 (3.7 %) RSD 0.030 (1.3 %)   Xxx 2.530 Xyy 1.958 Xzz - 4.489 ETA - 0.127
	Table 2.  Nitrogen nqcc's in trans-3-Aminophenol (MHz).  Calculation was made on B3P86/6-31G(3d,3p) ropt structure.     Calc Expt [1]     14N Xaa 2.111 2.2666(15) Xbb 2.009 1.987 Xcc - 4.120 - 4.254 Xab - 0.092 Xac 1.332 Xbc - 0.760   RMS 0.119 (4.2 %) RSD 0.030 (1.3 %)   Xxx 2.519 Xyy 1.955 Xzz - 4.474 ETA - 0.126
	Table 3.  3-Aminophenol B3P86/6-31G(3d,3p) optimized structure parameters (Å and degrees).         # B3PW91/6-311+G(df,pd) prop scf=tight 3-Aminophenol    0 1  C  C,1,B1  C,1,B2,2,A1  C,2,B3,1,A2,3,D1,0  C,3,B4,1,A3,2,D2,0  C,5,B5,3,A4,1,D3,0  O,1,B6,2,A5,4,D4,0  H,2,B7,1,A6,7,D5,0  H,3,B8,1,A7,7,D6,0  H,5,B9,3,A8,1,D7,0  H,6,B10,5,A9,3,D8,0  H,7,B11,1,A10,2,D9,0  N,4,B12,2,A11,1,D10,0  H,13,B13,4,A12,2,D11,0  H,13,B14,4,A13,2,D12,0 cis-3-Aminophenol trans-3-Aminophenol  B1=1.39076843  B2=1.39277923  B3=1.3979077  B4=1.38748099  B5=1.38805143  B6=1.36096616  B7=1.08805253  B8=1.08293523  B9=1.08518836  B10=1.08529752  B11=0.96183839  B12=1.39438181  B13=1.00989957  B14=1.00985946  A1=120.78215793  A2=120.31787375  A3=118.49949332  A4=121.5560491  A5=121.83553907  A6=119.87026311  A7=119.51464027  A8=119.24352503  A9=120.44323414  A10=109.05730428  A11=120.19429768  A12=114.25150778  A13=113.76012478  D1=-0.05519853  D2=0.08274649  D3=-0.06219554  D4=-179.93350746  D5=0.51997845  D6=-0.06112009  D7=-179.95782036  D8=179.74919593  D9=-0.84007971  D10=-176.89670035  D11=-28.78558519  D12=-157.15356058  B1=1.38940002  B2=1.3934652  B3=1.39575858  B4=1.38965777  B5=1.3857911  B6=1.36131331  B7=1.08499203  B8=1.0860588  B9=1.08516027  B10=1.08527519  B11=0.96181088  B12=1.39314459  B13=1.00968883  B14=1.00961842  A1=120.8231212  A2=120.12465644  A3=118.67328396  A4=121.28949116  A5=116.8775341  A6=118.94663859  A7=120.38856751  A8=119.34908631  A9=120.37968594  A10=108.69511987  A11=120.17548817  A12=114.23800846  A13=114.02818752  D1=-0.04062593  D2=0.03840246  D3=-0.01215886  D4=-179.89108822  D5=0.42949927  D6=-0.07832578  D7=-179.93444552  D8=179.68442071  D9=-179.97502112  D10=-176.92443522  D11=-27.060896  D12=-156.11971267
	Table 4.  3-Aminophenol.  Rotational Constants (MHz) and Dipole Moments (D). ____cis-3-Aminophenol_____ ____trans-3-Aminophenol_____ Calc Expt [1] Calc Expt [1] A 3758 3734.930(14) 3756 3730.1676(14) B 1834 1823.2095(64) 1838 1828.25774(58) C 1234 1226.493(11) 1236 1228.1948(10) |µa| 1.79 1.7735(50) 0.43 0.5563(13) |µb| 1.68 1.5195(83) 0.63 0.5376(27) |µc| 1.05 1.05
	[1] F.Filsinger, K.Wohlfart, M.Schnell, J.-U.Grabow, and J.Küpper, PCCP 10,666(2008):  arXiv [physics.chem-ph] 2008.
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	Molecules/Nitrogen
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						Last Modified 9 March 2014