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Compare vibrational frequencies in CCCBDB for C3H3N (acrylonitrile)

DREIDING

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A' 3054 2859   -266 A'   3125  
2 A' 3011 2818   -260 A'   3078  
3 A' 2954 2765   -277 A'   3042  
4 A' 2165 2026   -213 A'   2239  
5 A' 2076 1943   328 A'   1615  
6 A' 1848 1730   314 A'   1416  
7 A' 1489 1393   111 A'   1282  
8 A' 1369 1281   185 A'   1096  
9 A' 914 856   -13 A'   869  
10 A' 709 664   94 A'   570  
11 A' 340 318   76 A'   242  
12 A" 1547 1448   476 A"   972  
13 A" 1316 1232   278 A"   954  
14 A" 878 821   138 A"   683  
15 A" 508 476   114 A"   362  
The calculated vibrational frequencies were scaled by 0.936

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.