# B3PW91/6-311+G(df,pd) prop scf=tight

o-toluidine (2-methyl-aniline) B3P86/6-31G(3d,3p) opt str

0 1
 C
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 C,4,B4,3,A3,2,D2,0
 C,1,B5,2,A4,3,D3,0
 H,1,B6,6,A5,5,D4,0
 H,2,B7,1,A6,6,D5,0
 H,3,B8,2,A7,1,D6,0
 H,4,B9,3,A8,2,D7,0
 N,5,B10,4,A9,3,D8,0
 H,11,B11,5,A10,4,D9,0
 H,11,B12,5,A11,4,D10,0
 C,6,B13,1,A12,2,D11,0
 H,14,B14,6,A13,1,D12,0
 H,14,B15,6,A14,1,D13,0
 H,14,B16,6,A15,1,D14,0
      Variables:
 B1=1.39009566
 B2=1.38916604
 B3=1.3872033
 B4=1.39737064
 B5=1.39174813
 B6=1.08653443
 B7=1.0842171
 B8=1.08513267
 B9=1.08671648
 B10=1.39632134
 B11=1.01024057
 B12=1.01010081
 B13=1.49997374
 B14=1.09565744
 B15=1.09795248
 B16=1.09117801
 A1=119.03520137
 A2=120.18190786
 A3=120.76522749
 A4=121.90732388
 A5=118.4428154
 A6=120.31303406
 A7=120.31456722
 A8=120.05210806
 A9=120.39006495
 A10=114.44163671
 A11=113.67498896
 A12=121.30916477
 A13=111.52346382
 A14=112.09109605
 A15=110.94345102
 D1=-0.19994881
 D2=0.20653055
 D3=-0.06935072
 D4=-179.90576548
 D5=179.84610089
 D6=179.98970343
 D7=-179.9883554
 D8=176.6905853
 D9=151.05050142
 D10=22.64164858
 D11=-179.37184363
 D12=123.33921933
 D13=-116.73975432
 D14=2.95459949
 
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# B3PW91/6-311+G(df,pd) prop scf=tight

m-toluidine (3-methyl-aniline) B3P86/6-31G(3d,3p) opt str

0 1
 C
 C,1,B1
 C,2,B2,1,A1
 C,3,B3,2,A2,1,D1,0
 C,4,B4,3,A3,2,D2,0
 C,1,B5,2,A4,3,D3,0
 H,2,B6,1,A5,6,D4,0
 H,3,B7,2,A6,1,D5,0
 H,4,B8,3,A7,2,D6,0
 H,6,B9,1,A8,2,D7,0
 N,5,B10,4,A9,3,D8,0
 H,11,B11,5,A10,4,D9,0
 H,11,B12,5,A11,4,D10,0
 C,1,B13,6,A12,5,D11,0
 H,14,B14,1,A13,6,D12,0
 H,14,B15,1,A14,6,D13,0
 H,14,B16,1,A15,6,D14,0
      Variables:
 B1=1.39575846
 B2=1.38926535
 B3=1.38706115
 B4=1.39797479
 B5=1.39192293
 B6=1.08530513
 B7=1.08544698
 B8=1.08611314
 B9=1.08760495
 B10=1.39533732
 B11=1.01008449
 B12=1.01005348
 B13=1.50296881
 B14=1.09536364
 B15=1.09256207
 B16=1.09264178
 A1=119.93620239
 A2=120.89332634
 A3=119.96650022
 A4=118.96184523
 A5=119.84125138
 A6=119.80254113
 A7=120.32694994
 A8=119.40226633
 A9=120.69471106
 A10=113.97066216
 A11=113.91237638
 A12=120.35107045
 A13=110.99158451
 A14=111.55290636
 A15=111.31601395
 D1=-0.07088441
 D2=-0.11468936
 D3=0.25168372
 D4=-179.5745793
 D5=-179.79474041
 D6=179.93655811
 D7=179.88768003
 D8=177.13295966
 D9=155.61638011
 D10=27.40337073
 D11=178.59791295
 D12=-92.98715156
 D13=26.71486771
 D14=147.61097128
 
 
  toluidine_zm.html
  Last modified: 13 March 2011