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

MP2/cc-pVTZ

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 3863 3668   -7 A   3675  
2 A 3281 3115   13 A   3102  
3 A 3206 3044   22 A   3022  
4 A 3181 3020   25 A   2995  
5 A 3085 2929   -5 A   2934  
6 A 3035 2882   16 A   2866  
7 A 1708 1622   -32 A   1654  
8 A 1530 1452   -1 A   1453  
9 A 1484 1409   -5 A   1414  
10 A 1432 1360   -24 A   1384  
11 A 1314 1248   -72 A   1320  
12 A 1290 1224   -69 A   1293  
13 A 1245 1182   -9 A   1191  
14 A 1173 1114   -18 A   1132  
15 A 1083 1028   -82 A   1110  
16 A 1032 980   -57 A   1038  
17 A 977 928   -67 A   995  
18 A 955 907   -13 A   919  
19 A 931 884   -1 A   885  
20 A 663 629   23 A   606  
21 A 446 423           
22 A 334 317   -60 A   377  
23 A 251 238   -39 A   277  
24 A 113 107   -81 A   188  
The calculated vibrational frequencies were scaled by 0.9495

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.