gauche HO-CH2CH2-CN ~re Lille
MP2/6-311+G(d,p) angles & CHO geometry
0 1
C
C,1,B1
H,1,B2,2,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
O,2,B6,1,A5,3,D4,0
H,7,B7,2,A6,1,D5,0
C,1,B8,2,A7,7,D6,0
N,9,B9,1,A8,2,D7,0
Variables:
B1=1.5275
B2=1.091
B3=1.092
B4=1.095
B5=1.090
B6=1.4139809
B7=0.96305847
B8=1.4609
B9=1.1563
A1=109.59645152
A2=110.35912841
A3=109.49641895
A4=108.83393913
A5=112.00776175
A6=107.73144048
A7=110.28264156
A8=176.11375343
D1=119.5754588
D2=-177.45271738
D3=-58.98681594
D4=58.20334807
D5=66.58937611
D6=-61.52602032
D7=7.9508509
gauche HO-CH2CH2-CN ~re MP2/6-311+G(3df,3pd)
MP2/6-311+G(3df,3pd) CH, angles, and COH geometry
0 1
C
C,1,B1
H,1,B2,2,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
O,2,B6,1,A5,3,D4,0
H,7,B7,2,A6,1,D5,0
C,1,B8,2,A7,7,D6,0
N,9,B9,1,A8,2,D7,0
Variables:
B1=1.5286
B2=1.08894269
B3=1.0900307
B4=1.09232139
B5=1.08724151
B6=1.40931844
B7=0.9618461
B8=1.4599
B9=1.1562
A1=109.59660315
A2=110.37898506
A3=109.57816829
A4=108.79415427
A5=111.97734719
A6=108.42619372
A7=109.86256868
A8=175.92928801
D1=119.60877598
D2=-177.74520618
D3=-59.30174779
D4=57.90862061
D5=68.01624651
D6=-61.80696797
D7=8.76340838