Oxiranecarbonitrile
# B3PW91/6-311+G(df,pd) prop scf=tight
C3H3NO
oxiranecarbonitrile MP2/6-311+G(d,p)
but with Demaison correction
for CN bond length.
0 1
C
C,1,B1
O,2,B2,1,A1
H,1,B3,2,A2,3,D1,0
H,2,B4,1,A3,3,D2,0
H,2,B5,1,A4,3,D3,0
C,1,B6,2,A5,3,D4,0
N,7,B7,1,A6,3,D5,0
Variables:
B1=1.4746
B2=1.4328
B3=1.0860
B4=1.0859
B5=1.0859
B6=1.4504
B7=1.1566
A1=59.0119
A2=119.3811
A3=118.4169
A4=118.5986
A5=119.8244
A6=179.6245
D1=103.1984
D2=-103.9178
D3=103.5087
D4=-104.3976
D5=175.6330