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

QCISD/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 3861 3704   29 A   3675  
2 A 3260 3128   26 A   3102  
3 A 3188 3059   37 A   3022  
4 A 3164 3035   40 A   2995  
5 A 3042 2918   -16 A   2934  
6 A 3000 2878   12 A   2866  
7 A 1732 1662   8 A   1654  
8 A 1517 1455   2 A   1453  
9 A 1491 1431   17 A   1414  
10 A 1433 1375   -8 A   1384  
11 A 1306 1253   -67 A   1320  
12 A 1288 1236   -57 A   1293  
13 A 1255 1204   13 A   1191  
14 A 1170 1122   -9 A   1132  
15 A 1110 1065   -45 A   1110  
16 A 1017 976   -62 A   1038  
17 A 975 935   -60 A   995  
18 A 939 901   -18 A   919  
19 A 926 888   3 A   885  
20 A 648 622   16 A   606  
21 A 446 428           
22 A 330 317   -61 A   377  
23 A 264 254   -24 A   277  
24 A 111 107   -81 A   188  
The calculated vibrational frequencies were scaled by 0.9594

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.