m-Chlorobenzaldehyde cis  B3P86/6-31G(3d,3p) optimized 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
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



 


 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.


 



 




m-Chlorobenzaldehyde trans  B3P86/6-31G(3d,3p) optimized 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,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



 



 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.


 




 




 
3Chloronenzaldehyde_zm.html

 
Last modified: 8 Aug 2013