1-Aziridineethanol.  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
 C,8,B8,7,A7,2,D6,0
 H,8,B9,7,A8,2,D7,0
 H,8,B10,7,A9,2,D8,0
 H,9,B11,8,A10,7,D9,0
 H,9,B12,8,A11,7,D10,0
 O,9,B13,8,A12,7,D11,0
 H,14,B14,9,A13,8,D12,0








MP2/6-311+G(d,p)
B3P86/6-31G(3d,3p)


 



 B1=1.49092082
 B2=1.08792325
 B3=1.08431089
 B4=1.08811438
 B5=1.08421991
 B6=1.47086896
 B7=1.463615
 B8=1.52046131
 B9=1.09540071
 B10=1.1041137
 B11=1.09310798
 B12=1.09997779
 B13=1.41795458
 B14=0.96540266
 A1=117.0913687
 A2=119.97685577
 A3=117.20173351
 A4=119.90711132
 A5=59.27325885
 A6=114.28157509
 A7=108.10336107
 A8=107.8708643
 A9=112.03366772
 A10=110.40292683
 A11=109.32425849
 A12=110.79926894
 A13=104.91126934
 D1=149.44439063
 D2=0.06243585
 D3=-149.55537039
 D4=106.66829457
 D5=-106.18282504
 D6=-92.75323569
 D7=148.9720647
 D8=29.17151499
 D9=-176.97326629
 D10=63.95518122
 D11=-58.55987698
 D12=44.72743182
 B1=1.48270442
 B2=1.08818936
 B3=1.0853136
 B4=1.08826475
 B5=1.08491514
 B6=1.45518392
 B7=1.45598746
 B8=1.518172
 B9=1.0950561
 B10=1.10358235
 B11=1.09364336
 B12=1.10155714
 B13=1.40726781
 B14=0.96692035
 A1=117.19827967
 A2=120.40740053
 A3=117.29533166
 A4=120.34733251
 A5=59.14782023
 A6=116.38245501
 A7=108.23948809
 A8=107.75409977
 A9=112.520025
 A10=110.28728687
 A11=109.49289971
 A12=110.78091855
 A13=105.34815152
 D1=148.53344053
 D2=0.14906494
 D3=-148.54492257
 D4=107.44526611
 D5=-107.61091074
 D6=-95.41734086
 D7=146.40777915
 D8=27.19496797
 D9=-175.5529174
 D10=66.29589981
 D11=-56.59756072
 D12=42.2476643



 



 






AziridineEtOH_zm.html



Last modified: 29 Dec 2013