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

PBEPBE/3-21G*

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 3352 3196   -479 A   3675  
2 A 3167 3019   -82 A   3102  
3 A 3105 2960   -62 A   3022  
4 A 3080 2937   -58 A   2995  
5 A 2913 2777   -157 A   2934  
6 A 2871 2738   -128 A   2866  
7 A 1671 1594   -60 A   1654  
8 A 1520 1449   -4 A   1453  
9 A 1463 1395   -19 A   1414  
10 A 1412 1346   -38 A   1384  
11 A 1301 1240   -80 A   1320  
12 A 1254 1196   -97 A   1293  
13 A 1205 1149   -42 A   1191  
14 A 1127 1074   -57 A   1132  
15 A 1010 963   -147 A   1110  
16 A 991 945   -93 A   1038  
17 A 954 910   -85 A   995  
18 A 924 881   -38 A   919  
19 A 894 853   -32 A   885  
20 A 619 590   -16 A   606  
21 A 449 428           
22 A 301 287   -90 A   377  
23 A 281 268   -9 A   277  
24 A 104 99   -89 A   188  
The calculated vibrational frequencies were scaled by 0.9535

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.