(Chloromethyl)oxirane, CMO gauche I,
MP2/6-311+G(d,p) structure
0 1
C
C,1,B1
O,2,B2,1,A1
H,1,B3,3,A2,2,D1,0
H,1,B4,3,A3,2,D2,0
H,2,B5,1,A4,3,D3,0
C,2,B6,1,A5,3,D4,0
H,7,B7,2,A6,1,D5,0
H,7,B8,2,A7,1,D6,0
Cl,7,B9,2,A8,1,D7,0
Variables:
B1=1.46990166
B2=1.4300841
B3=1.08704461
B4=1.08610866
B5=1.08854319
B6=1.496599
B7=1.09071294
B8=1.09165893
B9=1.7843087
A1=59.42135405
A2=114.76752414
A3=115.13948294
A4=118.60295058
A5=120.41263837
A6=109.97712634
A7=110.59693633
A8=110.41907802
D1=-110.50520379
D2=110.38005466
D3=102.734327
D4=-104.29849176
D5=29.41613125
D6=-92.57243471
D7=148.47333085
1,2,3,4,5,6,7,8,9,10,0
TZV
****
Cl
D 1 1.00
3.00000000 1.00000000
D 1 1.00
0.750000000 1.00000000
D 1 1.00
0.187500000 1.00000000
F 1 1.00
0.700000000 1.00000000
****
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
1.500000000 1.00000000
P 1 1.00
0.375000000 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
****
(Chloromethyl)oxirane, CMO gauche II,
MP2/6-311+G(d,p) structure
0 1
C
C,1,B1
O,2,B2,1,A1
H,1,B3,2,A2,3,D1,0
H,1,B4,2,A3,3,D2,0
H,2,B5,1,A4,3,D3,0
C,2,B6,1,A5,3,D4,0
H,7,B7,2,A6,1,D5,0
H,7,B8,2,A7,1,D6,0
Cl,7,B9,2,A8,1,D7,0
Variables:
B1=1.46522111
B2=1.43426924
B3=1.08694839
B4=1.08564668
B5=1.0883034
B6=1.50051994
B7=1.09074936
B8=1.09046216
B9=1.78445346
A1=59.63513456
A2=118.90853665
A3=119.47406906
A4=118.70361346
A5=120.65741917
A6=111.00391077
A7=110.12172813
A8=109.54214582
D1=103.15557757
D2=-102.87521588
D3=103.34656439
D4=-102.51734229
D5=146.88020117
D6=25.05694937
D7=-94.31573802
1,2,3,4,5,6,7,8,9,10,0
TZV
****
Cl
D 1 1.00
3.00000000 1.00000000
D 1 1.00
0.750000000 1.00000000
D 1 1.00
0.187500000 1.00000000
F 1 1.00
0.700000000 1.00000000
****
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
1.500000000 1.00000000
P 1 1.00
0.375000000 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
****
