Propionamide Cs
HF/6-311++G(3df,3pd) opt structure
0 1
N
C,1,B1
O,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
H,1,B4,2,A3,3,D2,0
H,4,B5,2,A4,1,D3,0
H,4,B6,2,A5,1,D4,0
C,4,B7,2,A6,1,D5,0
H,8,B8,4,A7,2,D6,0
H,8,B9,4,A8,2,D7,0
H,8,B10,4,A9,2,D8,0
H,1,B11,2,A10,3,D9,0
Variables:
B1=1.35438563
B2=1.19173156
B3=1.51727526
B4=0.98844322
B5=1.08559041
B6=1.08559041
B7=1.52035913
B8=1.08101689
B9=1.08101689
B10=1.08317345
B11=0.99093758
A1=121.8927604
A2=114.83381621
A3=122.18821114
A4=107.82162069
A5=107.82162069
A6=113.25670262
A7=110.97430486
A8=110.97430486
A9=110.03154825
A10=118.6950597
D1=180.
D2=180.
D3=-57.21201176
D4=57.21201176
D5=180.
D6=-59.82790421
D7=59.82790421
D8=180.
D9=0.
Propionamide Cs
HF/aug-cc-pVTZ opt structure
0 1
N
C,1,B1
O,2,B2,1,A1
C,2,B3,1,A2,3,D1,0
H,1,B4,2,A3,3,D2,0
H,4,B5,2,A4,1,D3,0
H,4,B6,2,A5,1,D4,0
C,4,B7,2,A6,1,D5,0
H,8,B8,4,A7,2,D6,0
H,8,B9,4,A8,2,D7,0
H,8,B10,4,A9,2,D8,0
H,1,B11,2,A10,3,D9,0
Variables:
B1=1.35468863
B2=1.19334875
B3=1.51724007
B4=0.98820237
B5=1.08579497
B6=1.08579497
B7=1.52042834
B8=1.08125108
B9=1.08125108
B10=1.08340128
B11=0.99074251
A1=121.86733961
A2=114.83676548
A3=122.18187071
A4=107.81397125
A5=107.81397125
A6=113.32592951
A7=110.99469339
A8=110.99469339
A9=110.04532778
A10=118.70573102
D1=180.
D2=180.
D3=-57.17629311
D4=57.17629311
D5=180.
D6=-59.82523888
D7=59.82523888
D8=180.
D9=0.