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MP2/aug-cc-pVTZ optimized structure:
Br
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
H,4,B4,2,A3,3,D2,0
H,4,B5,2,A4,3,D3,0
H,3,B6,2,A5,6,D4,0
H,3,B7,2,A6,6,D5,0
H,3,B8,2,A7,6,D6,0
Variables:
B1=1.89216847
B2=1.49069202
B3=1.3328566
B4=1.07903393
B5=1.08175514
B6=1.08906257
B7=1.08991782
B8=1.08991782
A1=114.06373299
A2=119.64595917
A3=121.96540435
A4=119.04432378
A5=110.02294579
A6=110.41539624
A7=110.41539624
D1=180.
D2=180.
D3=0.
D4=0.
D5=120.5949489
D6=-120.5949489 |
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-------------------------------------------------------------- |
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MP2/6-311+G(3df,3pd) optimized structure:
Br
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
H,4,B4,2,A3,3,D2,0
H,4,B5,2,A4,3,D3,0
H,3,B6,2,A5,6,D4,0
H,3,B7,2,A6,6,D5,0
H,3,B8,2,A7,6,D6,0
Variables:
B1=1.89718927
B2=1.49199423
B3=1.33269779
B4=1.07878162
B5=1.08135132
B6=1.08847519
B7=1.08913579
B8=1.08913579
A1=114.2060292
A2=119.79240016
A3=122.16739114
A4=118.97652518
A5=109.99015563
A6=110.47911666
A7=110.47911666
D1=180.
D2=180.
D3=0.
D4=0.
D5=120.51470119
D6=-120.51470119 |
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2BrPropene_zm.html |
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Last modified: 23 March 2009 |
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