CH3CH(OH)CN Conformer I MP2/6-311+G(3df,3pd)
with ~re correction for CC and CN
0 1
C
C,1,B1
C,2,B2,1,A1
N,3,B3,2,A2,1,D1,0
O,2,B4,1,A3,3,D2,0
H,5,B5,2,A4,1,D3,0
H,2,B6,1,A5,3,D4,0
H,1,B7,2,A6,3,D5,0
H,1,B8,2,A7,3,D6,0
H,1,B9,2,A8,3,D7,0
Variables:
B1=1.5145
B2=1.4756
B3=1.1565
B4=1.41511774
B5=0.96147405
B6=1.0932745
B7=1.08696575
B8=1.0870476
B9=1.0874098
A1=110.74123516
A2=179.18483645
A3=107.2641487
A4=108.9238916
A5=109.77099855
A6=108.7899298
A7=109.63992926
A8=110.45945056
D1=179.53586704
D2=-121.31891627
D3=179.63691856
D4=118.2784676
D5=-179.2129348
D6=61.44595591
D7=-59.07247916
CH3CH(OH)CN Conformer II MP2/6-311+G(3df,3pd)
with ~re correction for CC and CN
0 1
C
C,1,B1
C,2,B2,1,A1
N,3,B3,2,A2,1,D1,0
O,2,B4,1,A3,3,D2,0
H,5,B5,2,A4,1,D3,0
H,2,B6,1,A5,3,D4,0
H,1,B7,2,A6,3,D5,0
H,1,B8,2,A7,3,D6,0
H,1,B9,2,A8,3,D7,0
Variables:
B1=1.5194
B2=1.4761
B3=1.1564
B4=1.41319318
B5=0.96204053
B6=1.08883675
B7=1.08705732
B8=1.089178
B9=1.08835141
A1=110.13054918
A2=177.94930473
A3=112.66175562
A4=108.26200843
A5=109.93514948
A6=108.93721274
A7=110.19950795
A8=110.64834671
D1=-42.99066224
D2=-124.52248149
D3=61.67423334
D4=118.53586839
D5=-178.92336195
D6=61.28442411
D7=-58.57838451
