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

MP2/6-31G

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 3637 3479   -196 A   3675  
2 A 3264 3123   21 A   3102  
3 A 3198 3060   38 A   3022  
4 A 3167 3030   35 A   2995  
5 A 3065 2933   -1 A   2934  
6 A 3019 2888   22 A   2866  
7 A 1703 1629   -24 A   1654  
8 A 1585 1517   64 A   1453  
9 A 1521 1455   41 A   1414  
10 A 1459 1396   13 A   1384  
11 A 1357 1298   -22 A   1320  
12 A 1290 1234   -59 A   1293  
13 A 1248 1194   3 A   1191  
14 A 1177 1126   -6 A   1132  
15 A 1038 993   -117 A   1110  
16 A 1013 970   -68 A   1038  
17 A 985 942   -53 A   995  
18 A 952 911   -8 A   919  
19 A 934 894   9 A   885  
20 A 655 627   21 A   606  
21 A 451 431           
22 A 329 315   -62 A   377  
23 A 267 255   -22 A   277  
24 A 103 98   -90 A   188  
The calculated vibrational frequencies were scaled by 0.9568

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.