2-Dimethylaminoethanol.  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
 C,7,B7,2,A6,1,D5,0
 H,8,B8,7,A7,2,D6,0
 H,8,B9,7,A8,2,D7,0
 H,8,B10,7,A9,2,D8,0
 O,1,B11,2,A10,7,D9,0
 H,12,B12,1,A11,2,D10,0
 C,7,B13,2,A12,1,D11,0
 H,14,B14,7,A13,2,D12,0
 H,14,B15,7,A14,2,D13,0
 H,14,B16,7,A15,2,D14,0








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


 



 B1=1.52447382
 B2=1.09331389
 B3=1.09851551
 B4=1.10628679
 B5=1.09478421
 B6=1.46371716
 B7=1.45847763
 B8=1.09360479
 B9=1.10531637
 B10=1.09295673
 B11=1.41751104
 B12=0.96816269
 B13=1.45978325
 B14=1.10555591
 B15=1.09217435
 B16=1.09329228
 A1=109.73822091
 A2=110.71297327
 A3=110.75968081
 A4=108.06921079
 A5=110.14800393
 A6=110.99040343
 A7=109.43030933
 A8=112.18489089
 A9=109.58171419
 A10=109.97789511
 A11=103.76624323
 A12=111.43486699
 A13=111.80565041
 A14=110.4157845
 A15=109.31887722
 D1=-118.87472197
 D2=63.74948198
 D3=-54.73776461
 D4=-171.93155079
 D5=159.50221357
 D6=-178.26652197
 D7=61.47856721
 D8=-59.31600437
 D9=-53.6228304
 D10=38.21638462
 D11=-77.43285761
 D12=-62.02059393
 D13=58.89804192
 D14=177.74003402
 B1=1.52144004
 B2=1.09211065
 B3=1.09791768
 B4=1.10459158
 B5=1.09313042
 B6=1.45783586
 B7=1.45243098
 B8=1.09150222
 B9=1.10338997
 B10=1.0908966
 B11=1.40934917
 B12=0.96676851
 B13=1.45389501
 B14=1.10357701
 B15=1.09014416
 B16=1.09118008
 A1=109.65390892
 A2=110.48337255
 A3=110.77118639
 A4=108.17685849
 A5=109.98176185
 A6=111.16033554
 A7=109.45612812
 A8=112.18055715
 A9=109.62352679
 A10=109.82045332
 A11=103.50985545
 A12=111.56467218
 A13=111.79824658
 A14=110.36908645
 A15=109.3881584
 D1=-118.48198824
 D2=64.85141548
 D3=-53.70098185
 D4=-170.80853907
 D5=159.49397744
 D6=-178.14290371
 D7=61.63791453
 D8=-59.10660553
 D9=-52.11440617
 D10=35.96974477
 D11=-76.94880011
 D12=-62.28627816
 D13=58.56382072
 D14=177.48685851



 



 






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Last modified: 27 Dec 2013