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

mPW1PW91/6-31G(2df,p)

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 3900 3723   48 A   3675  
2 A 3259 3111   9 A   3102  
3 A 3187 3043   21 A   3022  
4 A 3168 3024   29 A   2995  
5 A 3024 2887   -47 A   2934  
6 A 2980 2845   -21 A   2866  
7 A 1745 1666   12 A   1654  
8 A 1511 1443   -10 A   1453  
9 A 1480 1413   -1 A   1414  
10 A 1429 1364   -19 A   1384  
11 A 1315 1256   -64 A   1320  
12 A 1281 1223   -70 A   1293  
13 A 1245 1189   -3 A   1191  
14 A 1164 1111   -20 A   1132  
15 A 1108 1058   -52 A   1110  
16 A 1045 997   -40 A   1038  
17 A 975 930   -65 A   995  
18 A 962 918   -1 A   919  
19 A 923 881   -4 A   885  
20 A 657 627   22 A   606  
21 A 450 429           
22 A 324 310   -68 A   377  
23 A 253 242   -35 A   277  
24 A 117 112   -77 A   188  
The calculated vibrational frequencies were scaled by 0.9547

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.