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

QCISD(T)/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 3731 3579   -96 A   3675  
2 A 3241 3109   7 A   3102  
3 A 3174 3045   23 A   3022  
4 A 3154 3026   31 A   2995  
5 A 3027 2904   -30 A   2934  
6 A 2987 2865   -1 A   2866  
7 A 1719 1649   -4 A   1654  
8 A 1561 1497   44 A   1453  
9 A 1503 1441   27 A   1414  
10 A 1449 1390   7 A   1384  
11 A 1325 1271   -49 A   1320  
12 A 1292 1239   -54 A   1293  
13 A 1259 1208   17 A   1191  
14 A 1179 1131   -0 A   1132  
15 A 1086 1042   -68 A   1110  
16 A 1009 968   -70 A   1038  
17 A 989 949   -46 A   995  
18 A 932 894   -25 A   919  
19 A 918 880   -5 A   885  
20 A 643 617   11 A   606  
21 A 451 432           
22 A 331 318   -60 A   377  
23 A 273 262   -15 A   277  
24 A 110 106   -82 A   188  
The calculated vibrational frequencies were scaled by 0.9593

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.