s-t-CH2CHCOCl Lille
0 1
Cl
C 1 B1
O 2 B2 1 A1
C 2 B3 1 A2 3 180.
C 4 B4 2 A3 1 0.
H 4 B5 2 A4 1 180.
H 5 B6 4 A5 2 180.
H 5 B7 4 A6 2 0.
B1 1.792
B2 1.191
B3 1.474
B4 1.3335
B5 1.083
B6 1.081
B7 1.080
A1 119.95
A2 115.28
A3 125.49
A4 113.03
A5 120.03
A6 121.66
1,2,3,4,5,6,7,8,0
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
****
