2-Methylaminoethanol gG'T Optimized molecular structures







 C
 C,1,B1
 H,1,B2,2,A1
 H,1,B3,2,A2,3,D1,0
 H,2,B4,1,A3,3,D2,0
 H,2,B5,1,A4,3,D3,0
 N,2,B6,1,A5,3,D4,0
 H,7,B7,2,A6,1,D5,0
 C,7,B8,2,A7,1,D6,0
 H,9,B9,7,A8,2,D7,0
 H,9,B10,7,A9,2,D8,0
 H,9,B11,7,A10,2,D9,0
 O,1,B12,2,A11,7,D10,0
 H,13,B13,1,A12,2,D11,0







MP2/6-311++G(d,p)
 MP2/6-311+G(df,pd)


 



 B1=1.52128787
 B2=1.09288801
 B3=1.10123157
 B4=1.10316873
 B5=1.09535788
 B6=1.46321354
 B7=1.01730592
 B8=1.46194386
 B9=1.0926453
 B10=1.10137572
 B11=1.09338134
 B12=1.41721848
 B13=0.96691146
 A1=110.54384004
 A2=109.41413722
 A3=110.53271094
 A4=108.74008186
 A5=108.63356485
 A6=108.58753316
 A7=112.89356364
 A8=109.48926412
 A9=113.31672916
 A10=108.90197854
 A11=110.46427914
 A12=103.99555828
 D1=-118.94423567
 D2=58.62740293
 D3=-59.89132934
 D4=-176.53285089
 D5=-70.59528349
 D6=168.31472702
 D7=176.1318291
 D8=54.62940927
 D9=-65.84048844
 D10=-57.7107463
 D11=41.4346767
  B1=1.5179621
 B2=1.09159241
 B3=1.10063412
 B4=1.10143984
 B5=1.0938143
 B6=1.45757215
 B7=1.01563207
 B8=1.45606302
 B9=1.09043198
 B10=1.09934914
 B11=1.09133768
 B12=1.40895404
 B13=0.96511165
 A1=110.44313575
 A2=109.23277898
 A3=110.56139909
 A4=108.74657484
 A5=108.59820891
 A6=108.87437097
 A7=113.08146822
 A8=109.54775635
 A9=113.33632504
 A10=108.91627841
 A11=110.36979023
 A12=103.82802978
 D1=-118.54309327
 D2=59.09817798
 D3=-59.38947095
 D4=-175.94313385
 D5=-70.71226082
 D6=167.55525051
 D7=176.30001277
 D8=54.77255694
 D9=-65.63555532
 D10=-56.833314
 D11=40.19398148


 



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2-Methylaminoethanol g'GG Optimized molecular structures







 C
 H,1,B1
 N,1,B2,2,A1
 H,3,B3,1,A2,2,D1,0
 C,3,B4,1,A3,2,D2,0
 H,5,B5,3,A4,1,D3,0
 H,5,B6,3,A5,1,D4,0
 H,5,B7,3,A6,1,D5,0
 H,1,B8,3,A7,5,D6,0
 C,1,B9,3,A8,5,D7,0
 H,10,B10,1,A9,3,D8,0
 H,10,B11,1,A10,3,D9,0
 O,10,B12,1,A11,3,D10,0
 H,13,B13,10,A12,1,D11,0







MP2/6-311++G(d,p) MP2/6-311+G(df,pd)







 B1=1.10336533
 B2=1.46478837
 B3=1.01372345
 B4=1.46271151
 B5=1.09246962
 B6=1.10159318
 B7=1.09280723
 B8=1.09423086
 B9=1.52507012
 B10=1.09313716
 B11=1.09916489
 B12=1.41661809
 B13=0.96791473
 A1=112.5795834
 A2=109.5361578
 A3=113.3921668
 A4=109.30273149
 A5=112.95191145
 A6=109.81304282
 A7=107.94769682
 A8=109.20253999
 A9=110.08671037
 A10=110.2219332
 A11=110.10076246
 A12=103.80156738
 D1=81.89160645
 D2=-40.69036146
 D3=175.11684919
 D4=53.79089275
 D5=-66.9746149
 D6=-160.5924191
 D7=81.88462581
 D8=173.16048595
 D9=-67.95371888
 D10=54.57097477
 D11=-39.27008987
  B1=1.10165773
 B2=1.45892119
 B3=1.01207233
 B4=1.45682143
 B5=1.09022379
 B6=1.09953224
 B7=1.09080193
 B8=1.09254136
 B9=1.52208011
 B10=1.09189926
 B11=1.09852689
 B12=1.40846783
 B13=0.96647618
 A1=112.68743114
 A2=109.79409433
 A3=113.58184743
 A4=109.37388871
 A5=112.95708285
 A6=109.79944156
 A7=107.91927059
 A8=109.07904398
 A9=109.97288312
 A10=110.02009111
 A11=109.9597903
 A12=103.55503467
 D1=81.95687374
 D2=-41.36316115
 D3=175.00646961
 D4=53.64736112
 D5=-67.04828673
 D6=-161.32094182
 D7=81.19190006
 D8=172.15184334
 D9=-69.35536368
 D10=53.21301464
 D11=-37.24407936


 



 





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Last modified: 23 Dec 2013