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

PBEPBE/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 A 3511 3463   -212 A   3675  
2 A 3189 3145   43 A   3102  
3 A 3115 3072   50 A   3022  
4 A 3095 3053   58 A   2995  
5 A 2952 2912   -22 A   2934  
6 A 2901 2861   -5 A   2866  
7 A 1686 1663   9 A   1654  
8 A 1500 1479   26 A   1453  
9 A 1457 1437   23 A   1414  
10 A 1397 1378   -6 A   1384  
11 A 1303 1285   -35 A   1320  
12 A 1250 1232   -61 A   1293  
13 A 1198 1181   -10 A   1191  
14 A 1137 1122   -10 A   1132  
15 A 1015 1001   -109 A   1110  
16 A 979 966   -72 A   1038  
17 A 950 937   -58 A   995  
18 A 940 927   8 A   919  
19 A 908 895   10 A   885  
20 A 637 628   22 A   606  
21 A 443 437           
22 A 316 312   -65 A   377  
23 A 252 248   -29 A   277  
24 A 106 105   -84 A   188  
The calculated vibrational frequencies were scaled by 0.9862

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.