N-Methylpropionamide (NMPA)
HF/6-311++G(3df,3pd) opt structure
0 1
C
N,1,B1
C,2,B2,1,A1
O,3,B3,2,A2,1,D1,0
C,3,B4,2,A3,1,D2,0
H,1,B5,2,A4,3,D3,0
H,1,B6,2,A5,3,D4,0
H,1,B7,2,A6,3,D5,0
H,2,B8,1,A7,3,D6,0
H,5,B9,3,A8,2,D7,0
H,5,B10,3,A9,2,D8,0
C,5,B11,3,A10,2,D9,0
H,12,B12,5,A11,3,D10,0
H,12,B13,5,A12,3,D11,0
H,12,B14,5,A13,3,D12,0
Variables:
B1=1.44453335
B2=1.34961868
B3=1.19488472
B4=1.51869755
B5=1.08118106
B6=1.08118106
B7=1.0803851
B8=0.98874563
B9=1.08550123
B10=1.08550123
B11=1.52065349
B12=1.08099994
B13=1.08099994
B14=1.08328869
A1=121.90488243
A2=121.94770328
A3=115.02826205
A4=111.0963242
A5=111.0963242
A6=108.6498477
A7=119.09391606
A8=107.9593599
A9=107.9593599
A10=113.23997066
A11=110.97999009
A12=110.97999009
A13=110.067279
D1=0.
D2=180.
D3=-60.21978229
D4=60.21978229
D5=180.
D6=180.
D7=-57.29354966
D8=57.29354966
D9=180.
D10=-59.81209235
D11=59.81209235
D12=180.
N-Methylpropionamide (NMPA)
HF/cc-pVTZ(G03) opt structure
0 1
C
N,1,B1
C,2,B2,1,A1
O,3,B3,2,A2,1,D1,0
C,3,B4,2,A3,1,D2,0
H,1,B5,2,A4,3,D3,0
H,1,B6,2,A5,3,D4,0
H,1,B7,2,A6,3,D5,0
H,2,B8,1,A7,3,D6,0
H,5,B9,3,A8,2,D7,0
H,5,B10,3,A9,2,D8,0
C,5,B11,3,A10,2,D9,0
H,12,B12,5,A11,3,D10,0
H,12,B13,5,A12,3,D11,0
H,12,B14,5,A13,3,D12,0
Variables:
B1=1.44501634
B2=1.34982974
B3=1.19641002
B4=1.51879692
B5=1.08146807
B6=1.08146807
B7=1.08063802
B8=0.98846662
B9=1.08570915
B10=1.08570915
B11=1.5207382
B12=1.08122858
B13=1.08122858
B14=1.08351184
A1=121.96500961
A2=121.94013462
A3=115.02669484
A4=111.09780801
A5=111.09780801
A6=108.62316967
A7=119.0634172
A8=107.95949306
A9=107.95949306
A10=113.29244638
A11=110.99953067
A12=110.99953067
A13=110.07767535
D1=0.
D2=180.
D3=-60.22280926
D4=60.22280926
D5=180.
D6=180.
D7=-57.26487937
D8=57.26487937
D9=180.
D10=-59.81017533
D11=59.81017533
D12=180.