(Bromomethyl)oxirane, gauche I Optimized molecular structures







 C
 C,1,B1
 O,2,B2,1,A1
 H,1,B3,3,A2,2,D1,0
 H,1,B4,3,A3,2,D2,0
 H,2,B5,1,A4,3,D3,0
 C,2,B6,1,A5,3,D4,0
 H,7,B7,2,A6,1,D5,0
 H,7,B8,2,A7,1,D6,0
 Br,7,B9,2,A8,1,D7,0







MP2/6-311+G(d,p)
 MP2/6-311+G(2d,2p)


 



 B1=1.47156877
 B2=1.42992386
 B3=1.0870301
 B4=1.08628183
 B5=1.08859172
 B6=1.49630806
 B7=1.09060873
 B8=1.09147722
 B9=1.94786165
 A1=59.38008982
 A2=114.77587756
 A3=115.13794981
 A4=118.4244215
 A5=120.19103186
 A6=110.44740572
 A7=111.05172371
 A8=110.73019332
 D1=-110.42699522
 D2=110.37999209
 D3=102.77567437
 D4=-104.42521971
 D5=28.79648325
 D6=-94.06319801
 D7=147.38798175
  B1=1.46873471
 B2=1.43696475
 B3=1.08101583
 B4=1.08017589
 B5=1.08249588
 B6=1.48956412
 B7=1.08314426
 B8=1.08396436
 B9=1.95072681
 A1=59.65060969
 A2=114.67513565
 A3=114.98960778
 A4=118.34071564
 A5=119.78025653
 A6=110.65830992
 A7=111.49815469
 A8=110.99482407
 D1=-110.36203676
 D2=110.37502591
 D3=102.93087568
 D4=-104.18305519
 D5=30.12144579
 D6=-93.20310911
 D7=148.51789646


 



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(Bromomethyl)oxirane, gauche II Optimized molecular structures







 C
 C,1,B1
 O,2,B2,1,A1
 H,1,B3,2,A2,3,D1,0
 H,1,B4,2,A3,3,D2,0
 H,2,B5,1,A4,3,D3,0
 C,2,B6,1,A5,3,D4,0
 H,7,B7,2,A6,1,D5,0
 H,7,B8,2,A7,1,D6,0
 Br,7,B9,2,A8,1,D7,0







MP2/6-311+G(d,p) MP2/6-311+G(2d,2p)







 B1=1.46515539
 B2=1.43617566
 B3=1.08706544
 B4=1.08572568
 B5=1.08828706
 B6=1.49984581
 B7=1.09057775
 B8=1.09035945
 B9=1.94732921
 A1=59.60680743
 A2=118.85179623
 A3=119.48994727
 A4=118.6448759
 A5=120.54000079
 A6=111.54541078
 A7=110.46117488
 A8=109.71341796
 D1=103.23194251
 D2=-102.95345365
 D3=103.12450246
 D4=-102.38114433
 D5=148.61165965
 D6=25.85427151
 D7=-92.9638979
  B1=1.46156113
 B2=1.44311115
 B3=1.08087801
 B4=1.07951772
 B5=1.08208599
 B6=1.4927623
 B7=1.0828514
 B8=1.08272168
 B9=1.95022171
 A1=59.93417204
 A2=118.71561595
 A3=119.43790283
 A4=118.56851131
 A5=120.15373638
 A6=111.97923042
 A7=110.79776487
 A8=109.76272626
 D1=103.27501748
 D2=-102.83239274
 D3=103.49410349
 D4=-102.06216304
 D5=148.91516084
 D6=25.72071058
 D7=-93.03224047


 



 





BrMeOxirane_zm.html



Last modified: 4 Jan 2014