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

wB97X-D/cc-pVDZ

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 3930 3743   68 A   3675  
2 A 3259 3104   2 A   3102  
3 A 3198 3046   24 A   3022  
4 A 3166 3016   21 A   2995  
5 A 3055 2910   -24 A   2934  
6 A 3005 2863   -3 A   2866  
7 A 1751 1668   14 A   1654  
8 A 1532 1459   6 A   1453  
9 A 1485 1415   1 A   1414  
10 A 1430 1363   -21 A   1384  
11 A 1324 1262   -58 A   1320  
12 A 1296 1235   -58 A   1293  
13 A 1247 1188   -3 A   1191  
14 A 1172 1117   -15 A   1132  
15 A 1101 1049   -61 A   1110  
16 A 1035 986   -51 A   1038  
17 A 984 937   -58 A   995  
18 A 972 926   7 A   919  
19 A 927 883   -2 A   885  
20 A 662 630   25 A   606  
21 A 459 437           
22 A 337 321   -56 A   377  
23 A 251 239   -38 A   277  
24 A 115 110   -78 A   188  
The calculated vibrational frequencies were scaled by 0.9526

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.