n-butyl cyanide AA
MP2/6-311+G(d,p) opt angles
0 1
N
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,1,D2,0
C,5,B5,4,A4,1,D3,0
H,3,B6,2,A5,1,D4,0
H,3,B7,2,A6,1,D5,0
H,4,B8,3,A7,1,D6,0
H,4,B9,3,A8,1,D7,0
H,5,B10,4,A9,1,D8,0
H,5,B11,4,A10,1,D9,0
H,6,B12,5,A11,1,D10,0
H,6,B13,5,A12,1,D11,0
H,6,B14,5,A13,1,D12,0
Variables:
B1=1.1563
B2=1.4612
B3=1.5278
B4=1.5202
B5=1.5208
B6=1.093
B7=1.093
B8=1.094
B9=1.094
B10=1.095
B11=1.095
B12=1.091
B13=1.092
B14=1.092
A1=178.48258462
A2=112.12919213
A3=111.89538439
A4=112.1587444
A5=108.42148173
A6=108.42148173
A7=109.07184417
A8=109.07184417
A9=109.128979
A10=109.128979
A11=111.28291848
A12=110.71729629
A13=110.71729629
D1=0.
D2=180.
D3=180.
D4=121.90014816
D5=-121.90014816
D6=58.27038952
D7=-58.27038952
D8=58.18544655
D9=-58.18544655
D10=180.
D11=-59.83571094
D12=59.83571094
n-butyl cyanide AA
MP2/6-311+G(2d,p) opt angles
0 1
N
C,1,R1
C,2,R2,1,A2
C,3,R3,2,A3,1,0.,0
C,4,R4,3,A4,1,180.,0
C,5,R5,4,A5,1,180.,0
H,3,R6,2,A6,1,-D6,0
H,3,R6,2,A6,1,D6,0
H,4,R7,3,A7,1,D7,0
H,4,R7,3,A7,1,-D7,0
H,5,R8,4,A8,1,D8,0
H,5,R8,4,A8,1,-D8,0
H,6,R9,5,A9,1,180.,0
H,6,R10,5,A10,1,-D10,0
H,6,R10,5,A10,1,D10,0
Variables:
R1=1.1563
R2=1.4612
R3=1.5278
R4=1.5202
R5=1.5208
R6=1.093
R7=1.094
R8=1.095
R9=1.091
R10=1.092
A2=178.70096979
A3=112.17520732
A4=111.66667541
A5=112.12185303
A6=108.37775778
A7=109.14496128
A8=109.23208043
A9=111.38908191
A10=110.81140786
D6=-122.01579838
D7=58.19029414
D8=58.08398006
D10=59.82498448
n-butyl cyanide AA
MP2/6-311+G(3df,3pd) with approx re bond lengths
0 1
N
C,1,R1
C,2,R2,1,A2
C,3,R3,2,A3,1,0.,0
C,4,R4,3,A4,1,180.,0
C,5,R5,4,A5,1,180.,0
H,3,R6,2,A6,1,-D6,0
H,3,R6,2,A6,1,D6,0
H,4,R7,3,A7,1,D7,0
H,4,R7,3,A7,1,-D7,0
H,5,R8,4,A8,1,D8,0
H,5,R8,4,A8,1,-D8,0
H,6,R9,5,A9,1,180.,0
H,6,R10,5,A10,1,-D10,0
H,6,R10,5,A10,1,D10,0
Variables:
R1=1.1562
R2=1.4604
R3=1.5281
R4=1.5198
R5=1.5206
R6=1.09072099
R7=1.09142286
R8=1.09247521
R9=1.08848404
R10=1.08965702
A2=178.3830723
A3=111.95369615
A4=111.57504294
A5=111.9669877
A6=108.49222779
A7=109.14485854
A8=109.2528674
A9=111.38157298
A10=110.79248091
D6=-121.85689908
D7=58.29672646
D8=58.18109337
D10=59.817119
n-butyl cyanide AA
MP2/aug-cc-pVTZ with approx re bond lengths
0 1
N
C,1,R1
C,2,R2,1,A2
C,3,R3,2,A3,1,0.,0
C,4,R4,3,A4,1,180.,0
C,5,R5,4,A5,1,180.,0
H,3,R6,2,A6,1,-D6,0
H,3,R6,2,A6,1,D6,0
H,4,R7,3,A7,1,D7,0
H,4,R7,3,A7,1,-D7,0
H,5,R8,4,A8,1,D8,0
H,5,R8,4,A8,1,-D8,0
H,6,R9,5,A9,1,180.,0
H,6,R10,5,A10,1,-D10,0
H,6,R10,5,A10,1,D10,0
Variables:
R1=1.1561
R2=1.4600
R3=1.5278
R4=1.5202
R5=1.5208
R6=1.09126322
R7=1.09198997
R8=1.09309109
R9=1.08909694
R10=1.09027357
A2=178.43260828
A3=112.01957173
A4=111.5101451
A5=111.96549819
A6=108.47191356
A7=109.19642363
A8=109.25957336
A9=111.40638874
A10=110.78307255
D6=-121.91223495
D7=58.25081901
D8=58.11655945
D10=59.79507756