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Compare vibrational frequencies in CCCBDB for C3H6O (2-Propen-1-ol)

LSDA/6-31G

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       -3675 A   3675  
2       -3102 A   3102  
3       -3022 A   3022  
4       -2995 A   2995  
5       -2934 A   2934  
6       -2866 A   2866  
7       -1654 A   1654  
8       -1453 A   1453  
9       -1414 A   1414  
10       -1384 A   1384  
11       -1320 A   1320  
12       -1293 A   1293  
13       -1191 A   1191  
14       -1132 A   1132  
15       -1110 A   1110  
16       -1038 A   1038  
17       -995 A   995  
18       -919 A   919  
19       -885 A   885  
20       -606 A   606  
              
22       -377 A   377  
23       -277 A   277  
24       -188 A   188  
The calculated vibrational frequencies were scaled by 0.9797

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.