# B1LYP/GEN prop scf=tight

CH3CH2Cl Inagusa and Hayashi 1990

0 1
Cl
C 1 B1
C 2 B2 1 A1
H 2 B3 1 A2 3 D1
H 2 B3 1 A2 3 -D1
H 3 B5 2 A4 1 D3
H 3 B5 2 A4 1 -D3
H 3 B7 2 A6 1 D5

B1 1.78867848
B2 1.52022851
B3 1.08853595
B5 1.09240050
B7 1.09240571
A1 111.01822097
A2 106.54474319
A4 110.44307011
A6 109.26684136
D1 -121.71610631
D3 -59.82868093
D5 180.00000000

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
****