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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C3H3N (acrylonitrile)

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3160 35 A' 3125  
2 A' 3057 -21 A' 3078  
3 A' 3019 -23 A' 3042  
4 A' 2109 -130 A' 2239  
5 A' 1599 -16 A' 1615  
6 A' 1358 -58 A' 1416  
7 A' 1224 -58 A' 1282  
8 A' 1019 -77 A' 1096  
9 A' 801 -68 A' 869  
10 A' 516 -54 A' 570  
11 A' 208 -34 A' 242  
12 A" 952 -20 A" 972  
13 A" 900 -54 A" 954  
14 A" 650 -33 A" 683  
15 A" 300 -62 A" 362  
The calculated vibrational frequencies were scaled by 0.883

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.