gauche-1-cyanopropane aka butyronitrile
MP2/aug-cc-pVTZ optimized structure.
Approximate equilibrium bond lengths are
given in parentheses.
0 1
C
C,1,B1
C,2,B2,1,A1
H,1,B3,2,A2,3,D1,0
H,1,B4,2,A3,3,D2,0
H,2,B5,1,A4,3,D3,0
H,2,B6,1,A5,3,D4,0
H,3,B7,2,A6,1,D5,0
H,3,B8,2,A7,1,D6,0
H,3,B9,2,A8,1,D7,0
C,1,B10,2,A9,3,D8,0
N,11,B11,1,A10,2,D9,0
Variables:
B1=1.53262347 (1.5300)
B2=1.52195403 (1.5199)
B3=1.0914115
B4=1.09023823
B5=1.09066377
B6=1.09069114
B7=1.08869356
B8=1.09060902
B9=1.08991252
B10=1.46066108 (1.4613)
B11=1.17104687 (1.1562)
A1=112.23177542
A2=110.1959201
A3=110.95458517
A4=108.90549091
A5=107.79130975
A6=110.94630419
A7=110.81374485
A8=110.85859461
A9=111.51073743
A10=178.31127437
D1=59.04566153
D2=178.01313034
D3=122.31625458
D4=-121.71542471
D5=-179.4415133
D6=-59.47221744
D7=60.47128385
D8=-61.1347815
D9=-1.45806016
