|
1,2,4-Tricyanobenzene B3P86/6-31G(3d,3p) opt structure
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,1,B5,2,A4,3,D3,0
H,1,B6,6,A5,5,D4,0
H,2,B7,1,A6,6,D5,0
H,4,B8,3,A7,2,D6,0
C,3,B9,2,A8,1,D7,0
N,10,B10,3,A9,1,D8,0
C,5,B11,4,A10,3,D9,0
N,12,B12,5,A11,1,D10,0
C,6,B13,1,A12,2,D11,0
N,14,B14,6,A13,1,D12,0
Variables:
B1=1.38330344
B2=1.39962472
B3=1.39517736
B4=1.3929243
B5=1.39717812
B6=1.08341266
B7=1.08351968
B8=1.08309581
B9=1.42922594
B10=1.1589675
B11=1.42820912
B12=1.15863406
B13=1.42714721
B14=1.15890177
A1=119.91032723
A2=120.2006417
A3=120.00915324
A4=120.48505934
A5=119.04812754
A6=120.43659889
A7=120.30092227
A8=120.02589576
A9=179.73869125
A10=119.34575361
A11=178.89091369
A12=119.51533049
A13=178.60900433
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=0.
D9=180.
D10=180.
D11=180.
D12=0. |
|
|