|
N,N-Dimethylacetamide. HF/6-311+G(3df,3pd)
optimized structure.
O
C,1,B1
C,2,B2,1,A1
N,2,B3,1,A2,3,D1,0
C,4,B4,2,A3,1,D2,0
C,4,B5,2,A4,1,D3,0
H,3,B6,2,A5,1,D4,0
H,3,B7,2,A6,1,D5,0
H,3,B8,2,A7,1,D6,0
H,5,B9,4,A8,2,D7,0
H,5,B10,4,A9,2,D8,0
H,5,B11,4,A10,2,D9,0
H,6,B12,4,A11,2,D10,0
H,6,B13,4,A12,2,D11,0
H,6,B14,4,A13,2,D12,0
Variables:
B1=1.19782077
B2=1.51554903
B3=1.35509489
B4=1.44198685
B5=1.44647907
B6=1.08253388
B7=1.08253388
B8=1.07694919
B9=1.08520303
B10=1.07489669
B11=1.08520303
B12=1.08511937
B13=1.07422083
B14=1.08511937
A1=119.72606769
A2=122.13677682
A3=125.35050853
A4=119.79706685
A5=111.41196644
A6=111.41196644
A7=107.30412009
A8=110.40975399
A9=111.93628918
A10=110.40975399
A11=110.28464115
A12=109.69335602
A13=110.28464115
D1=180.
D2=180.
D3=0.
D4=-119.51179008
D5=119.51179008
D6=0.
D7=120.42282428
D8=0.
D9=-120.42282428
D10=120.29942778
D11=0.
D12=-120.29942778 |
|
|