Pyridine Vibrations

Molecular Vibrations of pyridine
Gaussian 98W calculation using 6-31G(d) basis set
(Frequency scaling factor =0.8929)

Freq, cm-1                             Calc. Intensity  Expt, cm-1

390   (A2)   forbidden
414   (B1) rocking ring mode              4.3            402
588   (A1) in plane ring mode             5.4             601
643   (B2) planar ring distortion          0.3            
695   (B1) oop C-H bend                57.0             700
750   (B1) oop C-H bend                17.6             744
882   (A2)   forbidden
960   (B1) oop C-H bend                  0.3             
977   (A1) sym ring breathing             6.2              988
1003 (A1) sym ring breathing             6.5            1028
1005 (A2)   forbidden
1012 (B1) oop C-H bend                  0.4
1038 (B2) in plane C-C wag              3.2        
1055 (A1) sym C-H wag                   3.1      

 

Freq, cm-1                            Calc. Intensity   Expt, cm-1

1059  (B2) C-H wag                         6.4
1173  (B2) C-H wag                        0.2
1203  (A1) sym C-H wag             5.2               1214
1349
  (B2) C-H wag                        0.8
1436  (B2) in plane C-H wag       39.0                  1433
1483  (A1) sym C-H wag                  7.7               1480
1599  (B2) C-C,C-H wag            19.3              
1608  (A1) sym wag-stretch         40.5                1580
3003  (A1) sym C-H stretch           1.8
3005  (B2) C-H stretch                23.8         
3013  (A1) sym C-H stretch       28.6
3029  (B2) asym C-H stretch      46.8                   3023    
3036  (A1) sym C-H stretch         4.4

 


IR spectrum from 3100 cm-1 to 500 cm-1. Pyridine IR Spectrum

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