t-butylcyanide MP2/6-311+G(d,p) opt structure,
~re bond lengths are given in parentheses
0 1
C
C,1,B1
H,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
H,1,B4,2,A3,4,D2,0
C,2,B5,1,A4,4,D3,0
C,2,B6,1,A5,6,D4,0
H,6,B7,2,A6,1,D5,0
H,6,B8,2,A7,1,D6,0
H,6,B9,2,A8,1,D7,0
H,7,B10,2,A9,1,D8,0
H,7,B11,2,A10,1,D9,0
H,7,B12,2,A11,1,D10,0
C,2,B13,1,A12,7,D11,0
N,14,B14,2,A13,1,D12,0
Variables:
B1=1.53728946 (1.5288)
B2=1.09396239 (1.090)
B3=1.09396239 (1.090)
B4=1.09522306 (1.091)
B5=1.53728946 (1.5288)
B6=1.53728946 (1.5288)
B7=1.09396239 (1.090)
B8=1.09522306 (1.091)
B9=1.09396239 (1.090)
B10=1.09522306 (1.091)
B11=1.09396239 (1.090)
B12=1.09396239 (1.090)
B13=1.47257966 (1.4680)
B14=1.17658799 (1.1572)
A1=110.88076634
A2=110.88076634
A3=109.13720918
A4=110.1871122
A5=110.1871122
A6=110.88076634
A7=109.13720918
A8=110.88076634
A9=109.13720918
A10=110.88076634
A11=110.88076634
A12=108.74547647
A13=179.99999829
D1=120.7030969
D2=119.64845155
D3=-58.74963852
D4=-121.79762606
D5=179.45273542
D6=-60.89881303
D7=58.74963852
D8=60.89881303
D9=-179.45273542
D10=-58.74963852
D11=-119.10118697
D12=0.
t-butylcyanide MP2/aug-cc-pVTZ opt structure,
~re bond lengths are given in parentheses
0 1
C
C,1,B1
H,1,B2,2,A1
H,1,B3,2,A2,3,D1,0
H,1,B4,2,A3,4,D2,0
C,2,B5,1,A4,4,D3,0
C,2,B6,1,A5,6,D4,0
H,6,B7,2,A6,1,D5,0
H,6,B8,2,A7,1,D6,0
H,6,B9,2,A8,1,D7,0
H,7,B10,2,A9,1,D8,0
H,7,B11,2,A10,1,D9,0
H,7,B12,2,A11,1,D10,0
C,2,B13,1,A12,7,D11,0
N,14,B14,2,A13,1,D12,0
Variables:
B1=1.53176689 (1.5292)
B2=1.08943733
B3=1.08943733
B4=1.09063796
B5=1.53176689 (1.5292)
B6=1.53176689 (1.5292)
B7=1.08943733
B8=1.09063796
B9=1.08943733
B10=1.09063796
B11=1.08943733
B12=1.08943733
B13=1.46720125 (1.4675)
B14=1.17226832 (1.1571)
A1=110.86424059
A2=110.86424059
A3=109.04694177
A4=110.23849236
A5=110.23849236
A6=110.86424059
A7=109.04694177
A8=110.86424059
A9=109.04694177
A10=110.86424059
A11=110.86424059
A12=108.69259971
A13=180.
D1=120.6891973
D2=119.65540135
D3=-58.69032263
D4=-121.93015744
D5=179.37951993
D6=-60.96507872
D7=58.69032263
D8=60.96507872
D9=-179.37951993
D10=-58.69032263
D11=-119.03492128
D12=0.