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

B3LYPultrafine/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 3819 3669   -6 A   3675  
2 A 3237 3110   8 A   3102  
3 A 3165 3041   19 A   3022  
4 A 3149 3026   31 A   2995  
5 A 3003 2885   -49 A   2934  
6 A 2960 2844   -22 A   2866  
7 A 1736 1668   14 A   1654  
8 A 1524 1465   12 A   1453  
9 A 1483 1425   11 A   1414  
10 A 1432 1376   -7 A   1384  
11 A 1318 1266   -54 A   1320  
12 A 1278 1228   -65 A   1293  
13 A 1239 1190   -1 A   1191  
14 A 1164 1118   -13 A   1132  
15 A 1072 1030   -80 A   1110  
16 A 1036 995   -42 A   1038  
17 A 972 934   -61 A   995  
18 A 952 914   -5 A   919  
19 A 920 884   -1 A   885  
20 A 652 627   21 A   606  
21 A 449 431           
22 A 329 316   -61 A   377  
23 A 255 245   -32 A   277  
24 A 115 111   -77 A   188  
The calculated vibrational frequencies were scaled by 0.9608

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.