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

QCISD/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 3905 3676   1 A   3675  
2 A 3309 3115   13 A   3102  
3 A 3239 3049   27 A   3022  
4 A 3215 3027   32 A   2995  
5 A 3091 2910   -24 A   2934  
6 A 3048 2869   3 A   2866  
7 A 1758 1655   1 A   1654  
8 A 1578 1486   32 A   1453  
9 A 1523 1434   20 A   1414  
10 A 1467 1381   -2 A   1384  
11 A 1341 1263   -57 A   1320  
12 A 1304 1227   -66 A   1293  
13 A 1270 1196   5 A   1191  
14 A 1192 1122   -10 A   1132  
15 A 1107 1042   -68 A   1110  
16 A 1036 975   -63 A   1038  
17 A 998 939   -56 A   995  
18 A 948 892   -27 A   919  
19 A 942 887   2 A   885  
20 A 657 618   12 A   606  
21 A 452 425           
22 A 337 317   -60 A   377  
23 A 270 254   -23 A   277  
24 A 111 105   -83 A   188  
The calculated vibrational frequencies were scaled by 0.9414

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.