Formanilide
HF/6-311+G(d,p) opt structure
0 1
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
C,5,B5,4,A4,3,D3,0
H,1,B6,2,A5,3,D4,0
H,2,B7,1,A6,6,D5,0
H,3,B8,2,A7,1,D6,0
H,4,B9,3,A8,2,D7,0
H,6,B10,5,A9,4,D8,0
N,5,B11,4,A10,3,D9,0
H,12,B12,5,A11,4,D10,0
C,12,B13,5,A12,4,D11,0
O,14,B14,12,A13,5,D12,0
H,14,B15,12,A14,5,D13,0
Variables:
B1=1.383113
B2=1.38576095
B3=1.38120103
B4=1.39188757
B5=1.3892066
B6=1.07552062
B7=1.07474781
B8=1.07541814
B9=1.07691547
B10=1.0692678
B11=1.41016664
B12=0.99343969
B13=1.35622701
B14=1.1878306
B15=1.09231729
A1=118.99763093
A2=120.31324271
A3=120.4774977
A4=119.55331928
A5=119.88846729
A6=120.53748951
A7=120.28601843
A8=119.66573592
A9=120.27579757
A10=117.13166184
A11=115.53028504
A12=129.3104933
A13=127.10471798
A14=111.0854306
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=180.
D10=0.
D11=180.
D12=0.
D13=180.
Formanilide
HF/6-311++G(3df,3pd) opt structure
0 1
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
C,5,B5,4,A4,3,D3,0
H,1,B6,2,A5,3,D4,0
H,2,B7,1,A6,6,D5,0
H,3,B8,2,A7,1,D6,0
H,4,B9,3,A8,2,D7,0
H,6,B10,5,A9,4,D8,0
N,5,B11,4,A10,3,D9,0
H,12,B12,5,A11,4,D10,0
C,12,B13,5,A12,4,D11,0
O,14,B14,12,A13,5,D12,0
H,14,B15,12,A14,5,D13,0
Variables:
B1=1.37973568
B2=1.38230005
B3=1.37762576
B4=1.3886563
B5=1.38605356
B6=1.07314723
B7=1.07226182
B8=1.07303243
B9=1.07456191
B10=1.06668438
B11=1.40627464
B12=0.99116958
B13=1.35264915
B14=1.18549387
B15=1.09082473
A1=118.95134966
A2=120.3415819
A3=120.4909466
A4=119.52207499
A5=119.86787197
A6=120.55767132
A7=120.26507408
A8=119.70510576
A9=120.21071481
A10=117.14253837
A11=115.50370243
A12=129.45711435
A13=127.10913823
A14=111.07726917
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=180.
D10=0.
D11=180.
D12=0.
D13=180.