Cotinine  B3P86/6-31G(3d,3p) ropt structures    C  C,1,B1  C,2,B2,1,A1  C,3,B3,2,A2,1,D1,0  N,1,B4,2,A3,3,D2,0  O,1,B5,5,A4,4,D3,0  H,2,B6,1,A5,5,D4,0  H,2,B7,1,A6,5,D5,0  H,3,B8,2,A7,1,D6,0  H,3,B9,2,A8,1,D7,0  H,4,B10,3,A9,2,D8,0  C,5,B11,1,A10,2,D9,0  H,12,B12,5,A11,1,D10,0  H,12,B13,5,A12,1,D11,0  H,12,B14,5,A13,1,D12,0  C,4,B15,3,A14,2,D13,0  C,16,B16,4,A15,3,D14,0  C,16,B17,4,A16,3,D15,0  N,17,B18,16,A17,4,D16,0  H,17,B19,16,A18,4,D17,0  C,18,B20,16,A19,4,D18,0  H,18,B21,16,A20,4,D19,0  C,19,B22,17,A21,16,D20,0  H,21,B23,18,A22,16,D21,0  H,23,B24,19,A23,17,D22,0
	Conformer I	Conformer II
	B1=1.51844458  B2=1.52500932  B3=1.54532115  B4=1.36986299  B5=1.21402708  B6=1.09014345  B7=1.09467613  B8=1.0927462  B9=1.09054796  B10=1.1016824  B11=1.44057314  B12=1.09032829  B13=1.09292942  B14=1.09657116  B15=1.50599559  B16=1.39285379  B17=1.39358778  B18=1.33231659  B19=1.08964468  B20=1.38603097  B21=1.08646373  B22=1.33175751  B23=1.08434989  B24=1.08751711  A1=104.53245571  A2=104.58595622  A3=107.70144997  A4=125.31364766  A5=110.56249084  A6=107.40942698  A7=110.4215853  A8=114.09002926  A9=110.06546111  A10=121.47677554  A11=107.43516195  A12=111.07347467  A13=111.11632867  A14=113.45230063  A15=120.71431089  A16=121.9208683  A17=124.45692791  A18=119.57025275  A19=119.04297891  A20=120.06858741  A21=117.12869781  A22=121.1443708  A23=116.13096515  D1=-22.76192926  D2=11.64965045  D3=-173.36471859  D4=135.21586982  D5=-108.0757423  D6=94.11862677  D7=-144.60205051  D8=-91.33583473  D9=168.12906694  D10=13.63980376  D11=133.53357224  D12=-105.67248565  D13=147.82814376  D14=108.35037291  D15=-70.2519839  D16=-177.85799984  D17=2.16834276  D18=178.32998454  D19=-2.22223061  D20=-0.60572783  D21=179.70716304  D22=-179.77587096	B1=1.5185124  B2=1.52493482  B3=1.54555294  B4=1.37011027  B5=1.21381634  B6=1.0900794  B7=1.09471322  B8=1.0926039  B9=1.09069312  B10=1.10220987  B11=1.44060908  B12=1.09031605  B13=1.09286383  B14=1.09671471  B15=1.50687008  B16=1.39665991  B17=1.39033491  B18=1.33091164  B19=1.08887745  B20=1.38819653  B21=1.08675757  B22=1.33406114  B23=1.08427857  B24=1.08741939  A1=104.52862343  A2=104.52348958  A3=107.71363979  A4=125.32009999  A5=110.5490902  A6=107.41354608  A7=110.45281507  A8=114.07326114  A9=110.00048565  A10=121.43187918  A11=107.40791342  A12=111.09950064  A13=111.09992264  A14=113.40233929  A15=121.39483807  A16=121.29174568  A17=124.24786352  A18=119.6594831  A19=119.2917089  A20=120.06183616  A21=117.31267961  A22=121.19332906  A23=116.05462681  D1=-22.80418678  D2=11.43965003  D3=-172.85475802  D4=134.96160631  D5=-108.30828445  D6=94.03182169  D7=-144.62371145  D8=-90.90806763  D9=168.28799509  D10=13.39629658  D11=133.22648906  D12=-105.87391564  D13=148.44239244  D14=-72.52559758  D15=105.89993376  D16=178.1108061  D17=-2.4765151  D18=-177.77442013  D19=2.32183628  D20=-0.20391535  D21=179.87910217  D22=-179.79526661
			Cotinine_zm.html
			Last modified: 26 April 2015