n-Butyl Cyanide GA MP2/6-311+G(d,p) approx re
bond lengths for CC and CN, MP2/6-31+G(d,p) approx
re bond lengths for CH; 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=1.1564
B2=1.4624
B3=1.0925
B4=1.093
B5=1.5289
B6=1.5200
B7=1.5208
B8=1.094
B9= 1.094
B10=1.095
B11=1.094
B12=1.091
B13=1.092
B14=1.092
A1=178.6224702
A2=108.22507747
A3=108.26454979
A4=111.77040385
A5=113.00356838
A6=112.14271574
A7=109.14293952
A8=107.89569472
A9=108.9652364
A10=109.28901958
A11=111.20601754
A12=110.67551284
A13=110.87406915
D1=112.66016896
D2=-131.15428906
D3=-9.62474959
D4=-61.07327607
D5=-177.98251881
D6=61.41372736
D7=177.51535376
D8=-56.26781327
D9=60.09452756
D10=-179.74447307
D11=-59.74547676
D12=60.05958693
n-Butyl Cyanide GA MP2/6-311+G(d,p) approx re
bond lengths for CC and CN, MP2/6-31+G(d,p) approx
re bond lengths for CH; 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=1.1564
B2=1.4624
B3=1.0925
B4=1.093
B5=1.5289
B6=1.5200
B7=1.5208
B8=1.094
B9=1.094
B10=1.095
B11=1.094
B12=1.091
B13=1.092
B14=1.092
A1=178.81262783
A2=108.16922117
A3=108.18060893
A4=112.01415803
A5=113.22626778
A6=112.27354749
A7=109.151465
A8=107.74859908
A9=109.00341846
A10=109.33794682
A11=111.17055265
A12=110.7683607
A13=110.93886282
D1=109.62959761
D2=-134.36212915
D3=-12.73541574
D4=-60.8852998
D5=-177.80797801
D6=61.76985801
D7=177.64408472
D8=-56.10033671
D9=60.22367566
D10=-179.76869934
D11=-59.810059
D12=60.07939932
n-Butyl Cyanide GA 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=1.16974967 (1.1563)
B2=1.46071349 (1.4615)
B3=1.08988275
B4=1.09086675
B5=1.53195274 (1.5293)
B6=1.52187866 (1.5197)
B7=1.52278068 (1.5206)
B8=1.09170204
B9=1.09174137
B10=1.09275565
B11=1.0917095
B12=1.08844511
B13=1.08974577
B14=1.08999528
A1=178.36576513
A2=108.2932498
A3=108.3014837
A4=111.52733582
A5=112.82400332
A6=111.87389851
A7=109.10950389
A8=108.01673029
A9=109.12608762
A10=109.25609821
A11=111.32272441
A12=110.72484685
A13=110.9607153
D1=117.14363235
D2=-126.58010648
D3=-5.15888658
D4=-61.90798741
D5=-179.73215349
D6=60.34578602
D7=176.55066999
D8=-57.93565572
D9=58.47333018
D10=179.86585311
D11=-60.1281669
D12=59.62477274
n-Butyl Cyanide GA 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=1.17106139 (1.1562)
B2=1.460611 (1.4612)
B3=1.09038367
B4=1.09140165
B5=1.53199841 (1.5294)
B6=1.52226324 (1.5202)
B7=1.52317613 (1.5210)
B8=1.09220531
B9=1.09222003
B10=1.0933388
B11=1.09232645
B12=1.08903886
B13=1.09036234
B14=1.09059681
A1=178.33928241
A2=108.27987439
A3=108.24411391
A4=111.52646531
A5=112.79909111
A6=111.86591524
A7=109.12084649
A8=108.05476784
A9=109.11727563
A10=109.23123584
A11=111.35406361
A12=110.70961806
A13=110.95198522
D1=117.80097462
D2=-125.97613233
D3=-4.55303549
D4=-61.67670313
D5=-179.98907914
D6=60.56404815
D7=176.73396895
D8=-58.16351081
D9=58.14458794
D10=179.88219412
D11=-60.09213331
D12=59.61840724