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m-Chlorobenzaldehyde cis B3P86/6-31G(3d,3p) optimized structure
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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
Cl,1,B6,2,A5,3,D4,0
H,2,B7,1,A6,6,D5,0
H,4,B8,3,A7,2,D6,0
H,5,B9,4,A8,3,D7,0
H,6,B10,1,A9,2,D8,0
C,3,B11,2,A10,1,D9,0
O,12,B12,3,A11,2,D10,0
H,12,B13,3,A12,2,D11,0
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B1=1.38408536
B2=1.39623844
B3=1.39405869
B4=1.38862097
B5=1.39419784
B6=1.73269201
B7=1.08360077
B8=1.08604149
B9=1.08432118
B10=1.08353114
B11=1.47724369
B12=1.20796996
B13=1.11153605
A1=118.86111153
A2=120.52641515
A3=119.8865604
A4=121.12397818
A5=119.7063788
A6=121.60094522
A7=119.53586387
A8=120.47372737
A9=119.59768381
A10=119.8869648
A11=124.52570523
A12=114.55012374
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=180.
D10=0.
D11=180.
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m-Chlorobenzaldehyde trans B3P86/6-31G(3d,3p) optimized structure |
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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
Cl,1,B6,6,A5,5,D4,0
H,2,B7,1,A6,6,D5,0
H,4,B8,3,A7,2,D6,0
H,5,B9,4,A8,3,D7,0
H,6,B10,5,A9,4,D8,0
C,3,B11,2,A10,1,D9,0
O,12,B12,3,A11,2,D10,0
H,12,B13,3,A12,2,D11,0
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B1=1.38767004
B2=1.39397228
B3=1.39658799
B4=1.38533075
B5=1.3929236
B6=1.73262465
B7=1.08505287
B8=1.08414317
B9=1.08454511
B10=1.08353116
B11=1.47720784
B12=1.20797565
B13=1.11181502
A1=119.22898188
A2=120.47617316
A3=119.55887152
A4=120.43401798
A5=119.56568735
A6=120.27960047
A7=118.7021782
A8=120.28936378
A9=120.87594716
A10=119.00798306
A11=124.40779341
A12=114.69352608
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=180.
D10=180.
D11=0.
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3Chloronenzaldehyde_zm.html |
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Last modified: 8 Aug 2013 |
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