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

B97D3/6-31G*

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 3669 3597   -78 A   3675  
2 A 3182 3119   18 A   3102  
3 A 3110 3049   27 A   3022  
4 A 3097 3037   42 A   2995  
5 A 2936 2879   -55 A   2934  
6 A 2895 2838   -28 A   2866  
7 A 1696 1662   9 A   1654  
8 A 1508 1478   25 A   1453  
9 A 1462 1433   19 A   1414  
10 A 1414 1386   3 A   1384  
11 A 1299 1274   -46 A   1320  
12 A 1265 1240   -53 A   1293  
13 A 1223 1199   8 A   1191  
14 A 1148 1125   -7 A   1132  
15 A 1033 1013   -97 A   1110  
16 A 1008 988   -50 A   1038  
17 A 954 935   -60 A   995  
18 A 910 892   -27 A   919  
19 A 905 887   2 A   885  
20 A 635 622   17 A   606  
21 A 440 432           
22 A 325 318   -59 A   377  
23 A 262 257   -20 A   277  
24 A 111 109   -79 A   188  
The calculated vibrational frequencies were scaled by 0.9804

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.