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

B1B95/aug-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 3888 3725   50 A   3675  
2 A 3264 3127   25 A   3102  
3 A 3191 3057   35 A   3022  
4 A 3166 3033   38 A   2995  
5 A 3058 2929   -5 A   2934  
6 A 3009 2882   16 A   2866  
7 A 1740 1667   13 A   1654  
8 A 1483 1420   -33 A   1453  
9 A 1458 1396   -18 A   1414  
10 A 1403 1344   -39 A   1384  
11 A 1306 1251   -69 A   1320  
12 A 1265 1212   -81 A   1293  
13 A 1230 1178   -13 A   1191  
14 A 1155 1106   -25 A   1132  
15 A 1088 1043   -67 A   1110  
16 A 1021 978   -60 A   1038  
17 A 970 929   -66 A   995  
18 A 959 918   -1 A   919  
19 A 921 882   -3 A   885  
20 A 653 625   20 A   606  
21 A 447 428           
22 A 326 312   -65 A   377  
23 A 261 250   -27 A   277  
24 A 114 109   -79 A   188  
The calculated vibrational frequencies were scaled by 0.9579

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.