Butyl Cyanide AG, MP2/6-311+G(d,p) CC and CN,
and MP2/6-31+G(d,p) CH approx re bond lengths, MP2/6-311+G(d,p) angles
0 1
N
C,1,B1
C,2,B2,1,A1
H,3,B3,2,A2,1,D1,0
H,3,B4,2,A3,1,D2,0
C,3,B5,2,A4,1,D3,0
C,6,B6,3,A5,2,D4,0
C,7,B7,6,A6,3,D5,0
H,6,B8,3,A7,2,D6,0
H,6,B9,3,A8,2,D7,0
H,7,B10,6,A9,3,D8,0
H,7,B11,6,A10,3,D9,0
H,8,B12,7,A11,6,D10,0
H,8,B13,7,A12,6,D11,0
H,8,B14,7,A13,6,D12,0
Variables:
B1=1.1562
B2=1.4610
B3=1.092
B4=1.094
B5=1.5294
B6=1.5228
B7=1.5220
B8=1.094
B9=1.093
B10=1.093
B11=1.095
B12=1.091
B13=1.091
B14=1.0925
A1=178.45293189
A2=108.05499089
A3=108.40436132
A4=111.76238807
A5=112.55423434
A6=113.60784247
A7=108.91911562
A8=108.54870568
A9=108.14542768
A10=109.20050573
A11=110.86734875
A12=111.88932472
A13=110.61918162
D1=-121.06757638
D2=122.82482154
D3=1.35925593
D4=175.11851694
D5=62.04592042
D6=-62.72915931
D7=53.43947485
D8=-176.50254579
D9=-61.00485001
D10=173.83210526
D11=-66.34603058
D12=54.15538584
Butyl Cyanide AG, MP2/6-311+G(d,p) CC and CN,
and MP2/6-31+G(d,p) CH approx re bond lengths, MP2/6-311+G(2d,p) angles
0 1
N
C,1,B1
C,2,B2,1,A1
H,3,B3,2,A2,1,D1,0
H,3,B4,2,A3,1,D2,0
C,3,B5,2,A4,1,D3,0
C,6,B6,3,A5,2,D4,0
C,7,B7,6,A6,3,D5,0
H,6,B8,3,A7,2,D6,0
H,6,B9,3,A8,2,D7,0
H,7,B10,6,A9,3,D8,0
H,7,B11,6,A10,3,D9,0
H,8,B12,7,A11,6,D10,0
H,8,B13,7,A12,6,D11,0
H,8,B14,7,A13,6,D12,0
Variables:
B1=1.1562
B2=1.4610
B3=1.092
B4=1.094
B5=1.5294
B6=1.5228
B7=1.5220
B8=1.094
B9=1.093
B10=1.093
B11=1.095
B12=1.091
B13=1.091
B14=1.0925
A1=178.74884494
A2=108.07056295
A3=108.38288038
A4=111.78678136
A5=112.47028281
A6=113.68396087
A7=108.93435254
A8=108.57833765
A9=108.23608824
A10=109.24359012
A11=110.95814975
A12=111.94176357
A13=110.74220482
D1=-121.61248224
D2=122.45230614
D3=0.84722017
D4=176.1684733
D5=63.1757575
D6=-61.63974793
D7=54.36027411
D8=-175.2650615
D9=-59.90117891
D10=174.48691706
D11=-65.67998659
D12=54.79038109
Butyl Cyanide AG, MP2/6-311+G(3df,3pd) opt
with approx re bond lengths (given in parentheses)
0 1
N
C,1,B1
C,2,B2,1,A1
H,3,B3,2,A2,1,D1,0
H,3,B4,2,A3,1,D2,0
C,3,B5,2,A4,1,D3,0
C,6,B6,3,A5,2,D4,0
C,7,B7,6,A6,3,D5,0
H,6,B8,3,A7,2,D6,0
H,6,B9,3,A8,2,D7,0
H,7,B10,6,A9,3,D8,0
H,7,B11,6,A10,3,D9,0
H,8,B12,7,A11,6,D10,0
H,8,B13,7,A12,6,D11,0
H,8,B14,7,A13,6,D12,0
Variables:
B1=1.16966162 (1.1563)
B2=1.45927634 (1.4602)
B3=1.08938917
B4=1.09128586
B5=1.53232946 (1.5297)
B6=1.52496632 (1.5227)
B7=1.52429555 (1.5220)
B8=1.09167556
B9=1.09044196
B10=1.09086695
B11=1.09265875
B12=1.08850315
B13=1.08902854
B14=1.09036889
A1=178.43942952
A2=108.16251584
A3=108.53389408
A4=111.54954148
A5=112.28078307
A6=113.48726157
A7=108.92658294
A8=108.597348
A9=108.29543203
A10=109.26054791
A11=110.92676965
A12=111.91495702
A13=110.71530534
D1=-121.31544184
D2=122.40112548
D3=0.92544553
D4=176.73578576
D5=63.47369675
D6=-61.28445689
D7=54.9679966
D8=-175.04504208
D9=-59.46958396
D10=174.69704501
D11=-65.50537719
D12=54.952784
Butyl Cyanide AG, MP2/aug-cc-pVTZ opt
with approx re bond lengths (given in parentheses)
0 1
N
C,1,B1
C,2,B2,1,A1
H,3,B3,2,A2,1,D1,0
H,3,B4,2,A3,1,D2,0
C,3,B5,2,A4,1,D3,0
C,6,B6,3,A5,2,D4,0
C,7,B7,6,A6,3,D5,0
H,6,B8,3,A7,2,D6,0
H,6,B9,3,A8,2,D7,0
H,7,B10,6,A9,3,D8,0
H,7,B11,6,A10,3,D9,0
H,8,B12,7,A11,6,D10,0
H,8,B13,7,A12,6,D11,0
H,8,B14,7,A13,6,D12,0
Variables:
B1=1.17092717 (1.1561)
B2=1.45901437 (1.4597)
B3=1.08991161
B4=1.09180019
B5=1.53237502 (1.5298)
B6=1.52543321 (1.5232)
B7=1.52483823 (1.5226)
B8=1.09221614
B9=1.09092191
B10=1.09132502
B11=1.09324275
B12=1.08913754
B13=1.08964169
B14=1.09095518
A1=178.34831129
A2=108.16048572
A3=108.49737699
A4=111.58284351
A5=112.24146848
A6=113.46492874
A7=108.94139717
A8=108.61990922
A9=108.32971428
A10=109.23839138
A11=110.94883053
A12=111.9138151
A13=110.70199574
D1=-122.02882191
D2=121.75850737
D3=0.27264817
D4=176.67809308
D5=63.50126732
D6=-61.31916096
D7=54.84923397
D8=-174.96990013
D9=-59.42507687
D10=174.92751178
D11=-65.25395561
D12=55.19694426