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

wB97X-D/3-21G*

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 3615 3426   -249 A   3675  
2 A 3268 3097   -5 A   3102  
3 A 3222 3054   32 A   3022  
4 A 3181 3015   20 A   2995  
5 A 3055 2896   -38 A   2934  
6 A 3012 2855   -11 A   2866  
7 A 1753 1662   8 A   1654  
8 A 1573 1491   38 A   1453  
9 A 1521 1441   27 A   1414  
10 A 1470 1393   10 A   1384  
11 A 1358 1287   -33 A   1320  
12 A 1302 1234   -59 A   1293  
13 A 1271 1205   14 A   1191  
14 A 1172 1111   -21 A   1132  
15 A 1058 1003   -107 A   1110  
16 A 1050 995   -42 A   1038  
17 A 1008 956   -39 A   995  
18 A 993 941   22 A   919  
19 A 927 878   -7 A   885  
20 A 641 608   2 A   606  
21 A 472 447           
22 A 315 299   -79 A   377  
23 A 264 250   -27 A   277  
24 A 89 84   -104 A   188  
The calculated vibrational frequencies were scaled by 0.9478

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.