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

B1B95/6-31G**

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 3823 3650   -25 A   3675  
2 A 3273 3125   23 A   3102  
3 A 3203 3059   37 A   3022  
4 A 3185 3041   46 A   2995  
5 A 3043 2905   -29 A   2934  
6 A 3001 2865   -1 A   2866  
7 A 1764 1684   30 A   1654  
8 A 1541 1471   18 A   1453  
9 A 1497 1429   15 A   1414  
10 A 1444 1379   -5 A   1384  
11 A 1324 1264   -56 A   1320  
12 A 1289 1231   -62 A   1293  
13 A 1255 1198   7 A   1191  
14 A 1173 1120   -12 A   1132  
15 A 1114 1064   -46 A   1110  
16 A 1042 995   -43 A   1038  
17 A 980 936   -59 A   995  
18 A 957 913   -6 A   919  
19 A 931 889   4 A   885  
20 A 656 626   20 A   606  
21 A 449 429           
22 A 325 310   -67 A   377  
23 A 269 257   -20 A   277  
24 A 118 112   -76 A   188  
The calculated vibrational frequencies were scaled by 0.9548

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.