g-CH3-O-CH2Br MP2/aug-cc-pVTZ opt
(Note: ~re(CBr) = 1.9790)
0 1
Br
C,1,B1
O,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
H,2,B4,1,A3,3,D2,0
H,2,B5,1,A4,3,D3,0
H,4,B6,3,A5,2,D4,0
H,4,B7,3,A6,2,D5,0
H,4,B8,3,A7,2,D6,0
Variables:
B1=1.97124064
B2=1.37048171
B3=1.42394126
B4=1.0829244
B5=1.09019906
B6=1.08482709
B7=1.09041364
B8=1.0929557
A1=113.09739735
A2=112.88573589
A3=105.19178325
A4=104.15591828
A5=106.58997023
A6=110.27591099
A7=110.41042138
D1=70.10744479
D2=-118.46408527
D3=123.18239117
D4=174.73959854
D5=-65.71258732
D6=55.41732571
1,2,3,4,5,6,7,8,9,0
TZV
****
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
****
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
****
