o-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
 H,1,B6,6,A5,5,D4,0
 Cl,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=1.39048302
 B2=1.4039722
 B3=1.3996085
 B4=1.38444345
 B5=1.3890638
 B6=1.08339691
 B7=1.72393291
 B8=1.08670211
 B9=1.08387912
 B10=1.08479123
 B11=1.47922051
 B12=1.20556767
 B13=1.11327509
 A1=120.33332148
 A2=118.12029312
 A3=121.88730275
 A4=120.19502598
 A5=120.85080826
 A6=117.50811058
 A7=117.89862267
 A8=120.46351911
 A9=119.28191109
 A10=125.89111607
 A11=127.28559925
 A12=112.19289442
 D1=0.
 D2=0.
 D3=0.
 D4=180.
 D5=180.
 D6=180.
 D7=180.
 D8=180.
 D9=180.
 D10=0.
 D11=180.

 



 



o-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
 H,1,B6,6,A5,5,D4,0
 Cl,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=1.38963489
 B2=1.39915485
 B3=1.39895937
 B4=1.38325276
 B5=1.39311349
 B6=1.08324431
 B7=1.73711356
 B8=1.08500373
 B9=1.08408331
 B10=1.08486508
 B11=1.48056385
 B12=1.2100297
 B13=1.10491413
 A1=121.04047585
 A2=118.35377051
 A3=121.14644703
 A4=119.48286949
 A5=121.06297871
 A6=117.81058261
 A7=117.09877045
 A8=120.27805992
 A9=120.18963182
 A10=123.22066148
 A11=123.08725238
 A12=115.93247075
 D1=0.
 D2=0.
 D3=0.
 D4=180.
 D5=180.
 D6=180.
 D7=180.
 D8=180.
 D9=180.
 D10=180.
 D11=0.

 



 



 
2Chloronenzaldehyde_zm.html

 
Last modified: 26 Nov 2013