trans-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=1.53099423 (1.5285)
B2=1.5218883 (1.5198)
B3=1.0913031
B4=1.0913031
B5=1.0904575
B6=1.0904575
B7=1.08864306
B8=1.09030328
B9=1.09030328
B10=1.4593502 (1.4600)
B11=1.17084847 (1.1561)
A1=110.94874092
A2=110.21664229
A3=110.21664229
A4=108.97972643
A5=108.97972643
A6=111.04148357
A7=110.93640688
A8=110.93640688
A9=112.03494263
A10=178.38622569
D1=-59.08297381
D2=59.08297381
D3=121.83476823
D4=-121.83476823
D5=180.
D6=-59.97657033
D7=59.97657033
D8=180.
D9=0.
