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

BLYP/STO-3G

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 3475 3215   -460 A   3675  
2 A 3437 3180   78 A   3102  
3 A 3336 3086   64 A   3022  
4 A 3289 3043   48 A   2995  
5 A 3183 2945   11 A   2934  
6 A 3085 2854   -12 A   2866  
7 A 1775 1642   -11 A   1654  
8 A 1619 1498   45 A   1453  
9 A 1553 1437   23 A   1414  
10 A 1515 1401   18 A   1384  
11 A 1365 1263   -57 A   1320  
12 A 1321 1223   -70 A   1293  
13 A 1249 1156   -36 A   1191  
14 A 1157 1071   -61 A   1132  
15 A 1070 990   -120 A   1110  
16 A 1052 974   -64 A   1038  
17 A 976 903   -92 A   995  
18 A 949 878   -41 A   919  
19 A 925 856   -29 A   885  
20 A 645 597   -9 A   606  
21 A 423 392           
22 A 314 291   -87 A   377  
23 A 289 268   -10 A   277  
24 A 85 78   -110 A   188  
The calculated vibrational frequencies were scaled by 0.9252

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.