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

CCSD/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 3769 3559   -116 A   3675  
2 A 3261 3079   -23 A   3102  
3 A 3196 3018   -4 A   3022  
4 A 3176 2999   4 A   2995  
5 A 3054 2884   -50 A   2934  
6 A 3014 2846   -20 A   2866  
7 A 1753 1655   1 A   1654  
8 A 1572 1484   31 A   1453  
9 A 1516 1431   17 A   1414  
10 A 1463 1381   -2 A   1384  
11 A 1339 1264   -56 A   1320  
12 A 1303 1231   -62 A   1293  
13 A 1272 1201   10 A   1191  
14 A 1190 1124   -8 A   1132  
15 A 1106 1045   -65 A   1110  
16 A 1027 970   -68 A   1038  
17 A 999 943   -52 A   995  
18 A 944 891   -28 A   919  
19 A 941 889   4 A   885  
20 A 655 618   13 A   606  
21 A 455 429           
22 A 337 318   -59 A   377  
23 A 277 261   -16 A   277  
24 A 111 105   -83 A   188  
The calculated vibrational frequencies were scaled by 0.9443

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.