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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 3715 3664   -11 A   3675  
2 A 3177 3133   31 A   3102  
3 A 3099 3057   35 A   3022  
4 A 3085 3043   48 A   2995  
5 A 2922 2882   -52 A   2934  
6 A 2883 2844   -22 A   2866  
7 A 1685 1662   8 A   1654  
8 A 1469 1449   -4 A   1453  
9 A 1432 1412   -2 A   1414  
10 A 1382 1364   -20 A   1384  
11 A 1273 1256   -64 A   1320  
12 A 1240 1223   -70 A   1293  
13 A 1198 1181   -10 A   1191  
14 A 1130 1115   -17 A   1132  
15 A 1044 1029   -81 A   1110  
16 A 999 985   -53 A   1038  
17 A 937 924   -71 A   995  
18 A 905 893   -26 A   919  
19 A 898 885   0 A   885  
20 A 632 623   17 A   606  
21 A 437 431           
22 A 316 312   -65 A   377  
23 A 251 248   -29 A   277  
24 A 115 114   -74 A   188  
The calculated vibrational frequencies were scaled by 0.9863

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.