(Bromomethyl)cyclopropane, gauche Optimized molecular structures







 C
 C,1,B1
 C,2,B2,1,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
 H,3,B6,2,A5,1,D4,0
 H,3,B7,2,A6,1,D5,0
 C,1,B8,2,A7,3,D6,0
 H,9,B9,1,A8,2,D7,0
 H,9,B10,1,A9,2,D8,0
 Br,9,B11,1,A10,2,D9,0







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


 



 B1=1.5057255
 B2=1.51231595
 B3=1.08592997
 B4=1.08350279
 B5=1.08519747
 B6=1.08494363
 B7=1.08382563
 B8=1.49601263
 B9=1.09118045
 B10=1.09198512
 B11=1.95817764
 A1=60.2574603
 A2=116.63125024
 A3=117.85574312
 A4=116.95267962
 A5=117.5238249
 A6=118.26358994
 A7=119.26938434
 A8=112.16256347
 A9=110.95931187
 A10=111.37648636
 D1=106.75097626
 D2=-108.16310701
 D3=107.82480402
 D4=107.37430374
 D5=-107.20061318
 D6=-107.51684162
 D7=159.03946946
 D8=36.00046977
 D9=-82.29499327
  B1=1.50261407
 B2=1.51025222
 B3=1.07927039
 B4=1.07723568
 B5=1.07885103
 B6=1.07861189
 B7=1.07752226
 B8=1.48899117
 B9=1.0835372
 B10=1.08468037
 B11=1.96151367
 A1=60.27320387
 A2=116.79049046
 A3=117.93485131
 A4=116.83997441
 A5=117.5405079
 A6=118.22328214
 A7=118.77373213
 A8=112.7086843
 A9=111.24838673
 A10=111.72577364
 D1=106.90537259
 D2=-108.03309494
 D3=107.88802595
 D4=107.21239734
 D5=-107.21716441
 D6=-107.01284583
 D7=158.90606438
 D8=35.48000839
 D9=-82.56596372


 



--------------------------------------------------------------------------------------------------------------






(Bromomethyl)cyclopropane, cis Optimized molecular structures







 C
 C,1,R1
 C,1,R2,2,A1
 H,1,R3,2,A2,3,D1,0
 H,2,R4,1,A3,3,D2,0
 H,2,R5,1,A4,3,D3,0
 H,3,R6,1,A5,2,D4,0
 H,3,R7,1,A6,2,D5,0
 C,1,R8,2,A7,3,D6,0
 H,9,R9,1,A8,2,D7,0
 H,9,R10,1,A9,2,D8,0
 Br,9,R11,1,A10,2,D9,0







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







 R1=1.50623862
 R2=1.50623862
 R3=1.08887074
 R4=1.08384236
 R5=1.08375464
 R6=1.08375464
 R7=1.08384236
 R8=1.50911389
 R9=1.09187704
 R10=1.09187704
 R11=1.94920271
 A1=60.43086687
 A2=115.19845962
 A3=117.57393862
 A4=117.62675981
 A5=117.62675981
 A6=117.57393862
 A7=123.47146846
 A8=110.75222206
 A9=110.75222206
 A10=114.08337809
 D1=105.90395139
 D2=-108.19278782
 D3=106.47162521
 D4=-106.47162521
 D5=108.19278782
 D6=-112.64674494
 D7=-82.14583153
 D8=156.35968285
 D9=37.10692566
  R1=1.50334262
 R2=1.50334262
 R3=1.08203155
 R4=1.07753109
 R5=1.07771075
 R6=1.07771075
 R7=1.07753109
 R8=1.50273165
 R9=1.08419937
 R10=1.08419937
 R11=1.95244181
 A1=60.45738442
 A2=115.29548931
 A3=117.64796895
 A4=117.40038837
 A5=117.40038837
 A6=117.64796895
 A7=123.06124146
 A8=111.25093014
 A9=111.25093014
 A10=114.15778847
 D1=105.98451675
 D2=-108.14420436
 D3=106.45083876
 D4=-106.45083876
 D5=108.14420436
 D6=-112.28945192
 D7=-82.0554301
 D8=155.89779408
 D9=36.92118199


 



 





BrMeCP_zm.html



Last modified: 6 Jan 2014