BrH2C-CH2OH Lille. MP2/6-311+G(d,p)
for CHO structure and all angles.
CBr is corrected MP2/6-311+G(2d,p) value.
0 1
Br
C,1,B1
C,2,B2,1,A1
O,3,B3,2,A2,1,D1,0
H,4,B4,3,A3,2,D2,0
H,3,B5,2,A4,1,D3,0
H,3,B6,2,A5,1,D4,0
H,2,B7,1,A6,3,D5,0
H,2,B8,1,A7,3,D6,0
Variables:
B1=1.9453
B2=1.5102
B3=1.41406445
B4=0.96338442
B5=1.0945
B6=1.0922
B7=1.0868
B8=1.0878
A1=110.74441411
A2=112.74524644
A3=106.65602564
A4=109.8220368
A5=108.07646381
A6=106.54067683
A7=106.78781628
D1=64.81200012
D2=-59.20441684
D3=-60.22400805
D4=-178.33916626
D5=120.57242616
D6=-121.30791388
BrH2C-CH2OH Lille. MP2/6-311+G(2d,p)
for CHO structure and all angles.
CBr is corrected MP2/6-311+G(2d,p) value.
0 1
Br
C,1,B1
C,2,B2,1,A1
O,3,B3,2,A2,1,D1,0
H,4,B4,3,A3,2,D2,0
H,3,B5,2,A4,1,D3,0
H,3,B6,2,A5,1,D4,0
H,2,B7,1,A6,3,D5,0
H,2,B8,1,A7,3,D6,0
Variables:
B1=1.9453
B2=1.5102
B3=1.4169403
B4=0.96741523
B5=1.0945
B6=1.0922
B7=1.0868
B8=1.0878
A1=110.6815738
A2=112.8762449
A3=107.3829754
A4=109.9839108
A5=108.09291804
A6=106.26667043
A7=106.45181355
D1=64.66467487
D2=-61.18546995
D3=-60.53127248
D4=-178.53792746
D5=120.95888933
D6=-121.29270746
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
****
O
D 1 1.00
5.16000000 1.00000000
D 1 1.00
1.29200000 1.00000000
D 1 1.00
0.322500000 1.00000000
F 1 1.00
1.40000000 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
****