g-3-Bromopropene r (1) MP2/aug-cc-pVTZ opt
r (2) is this same structure but with B2 = 1.4828,
B3 = 1.3316, and B6 = 1.9546
0 1
H
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
H,4,B4,2,A3,1,D2,0
H,4,B5,2,A4,1,D3,0
Br,3,B6,2,A5,1,D4,0
H,3,B7,2,A6,1,D5,0
H,3,B8,2,A7,1,D6,0
Variables:
B1=1.08363805
B2=1.48322406
B3=1.33543603
B4=1.08039569
B5=1.08237165
B6=1.94667703
B7=1.08633235
B8=1.08608495
A1=116.75892701
A2=120.36411149
A3=121.22205888
A4=120.98261829
A5=110.30438907
A6=112.59037143
A7=112.07956559
D1=-179.8042835
D2=0.73652257
D3=-179.11964258
D4=63.800964
D5=-53.03013904
D6=-177.80560453
1,2,3,4,5,6,7,8,9,0
TZV
****
C
D 1 1.00
2.50400000 1.00000000
D 1 1.00
0.626000000 1.00000000
D 1 1.00
0.156500000 1.00000000
F 1 1.00
0.800000000 1.00000000
****
H
P 1 1.00
3.00000000 1.00000000
P 1 1.00
0.750000000 1.00000000
P 1 1.00
0.187500000 1.00000000
****
Br
D 1 1.00 0.000000000000
0.1353000000D+01 0.1000000000D+01
D 1 1.00 0.000000000000
0.4510000000D+00 0.1000000000D+01
D 1 1.00 0.000000000000
0.1503333333D+00 0.1000000000D+01
F 1 1.00 0.000000000000
0.5600000000D+00 0.1000000000D+01
****
g-3-Bromopropene r (1) MP2/6-311+G(3df,3pd) opt
r (2) is this same structure but with B2 = 1.4836,
B3 = 1.3316, and B6 = 1.9562
0 1
H
C,1,B1
C,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
H,4,B4,2,A3,1,D2,0
H,4,B5,2,A4,1,D3,0
Br,3,B6,2,A5,1,D4,0
H,3,B7,2,A6,1,D5,0
H,3,B8,2,A7,1,D6,0
Variables:
B1=1.08366306
B2=1.48390867
B3=1.33467038
B4=1.08017268
B5=1.08197653
B6=1.95270613
B7=1.08607427
B8=1.08585576
A1=116.75506389
A2=120.27929788
A3=121.23060885
A4=121.05334849
A5=110.43239158
A6=112.45228245
A7=112.02683815
D1=179.8216654
D2=0.86037608
D3=-179.18060016
D4=64.64787896
D5=-52.33487439
D6=-176.85225909