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

MP2=FULL/aug-cc-pVTZ

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 3858 3671   -4 A   3675  
2 A 3266 3107   6 A   3102  
3 A 3205 3049   27 A   3022  
4 A 3180 3026   31 A   2995  
5 A 3086 2936   2 A   2934  
6 A 3043 2896   30 A   2866  
7 A 1718 1634   -19 A   1654  
8 A 1538 1463   10 A   1453  
9 A 1485 1413   -1 A   1414  
10 A 1431 1361   -22 A   1384  
11 A 1313 1249   -71 A   1320  
12 A 1295 1232   -61 A   1293  
13 A 1246 1186   -5 A   1191  
14 A 1170 1113   -19 A   1132  
15 A 1074 1021   -89 A   1110  
16 A 1036 986   -52 A   1038  
17 A 979 931   -64 A   995  
18 A 962 915   -4 A   919  
19 A 931 886   1 A   885  
20 A 666 634   28 A   606  
21 A 447 425           
22 A 337 320   -57 A   377  
23 A 241 229   -48 A   277  
24 A 115 110   -78 A   188  
The calculated vibrational frequencies were scaled by 0.9514

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.