HCC-CH2-CN rc MP2/aug-cc-pVTZ
0 1
C
H,1,B1
H,1,B2,2,A1
C,1,B3,2,A2,3,D1,0
C,4,B4,1,A3,2,D2,0
H,5,B5,4,A4,1,D3,0
C,1,B6,4,A5,5,D4,0
N,7,B7,1,A6,4,D5,0
Variables:
B1=1.09115756
B2=1.09115756
B3=1.4617
B4=1.2028
B5=1.06205928
B6=1.4652
B7=1.1555
A1=107.28608974
A2=110.1782049
A3=179.63410467
A4=179.64185309
A5=112.11717523
A6=179.26889084
D1=-119.95006155
D2=59.09272799
D3=180.
D4=180.
D5=180.
