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

B3PW91/6-311G**

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 3873 3730   55 A   3675  
2 A 3225 3106   4 A   3102  
3 A 3155 3039   17 A   3022  
4 A 3136 3020   25 A   2995  
5 A 3008 2897   -37 A   2934  
6 A 2965 2856   -10 A   2866  
7 A 1724 1660   7 A   1654  
8 A 1503 1447   -6 A   1453  
9 A 1468 1414   0 A   1414  
10 A 1419 1366   -17 A   1384  
11 A 1307 1259   -61 A   1320  
12 A 1279 1232   -61 A   1293  
13 A 1238 1192   1 A   1191  
14 A 1160 1118   -14 A   1132  
15 A 1079 1040   -70 A   1110  
16 A 1036 997   -40 A   1038  
17 A 966 930   -65 A   995  
18 A 951 915   -4 A   919  
19 A 919 885   0 A   885  
20 A 654 630   24 A   606  
21 A 449 432           
22 A 327 315   -62 A   377  
23 A 247 238   -39 A   277  
24 A 118 114   -74 A   188  
The calculated vibrational frequencies were scaled by 0.9631

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.