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

PBEPBEultrafine/aug-cc-pVDZ

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 3708 3685   10 A   3675  
2 A 3168 3148   47 A   3102  
3 A 3090 3071   49 A   3022  
4 A 3071 3052   57 A   2995  
5 A 2950 2932   -2 A   2934  
6 A 2903 2885   19 A   2866  
7 A 1665 1654   1 A   1654  
8 A 1427 1418   -35 A   1453  
9 A 1402 1394   -20 A   1414  
10 A 1351 1343   -41 A   1384  
11 A 1264 1257   -63 A   1320  
12 A 1223 1216   -77 A   1293  
13 A 1180 1173   -18 A   1191  
14 A 1117 1110   -21 A   1132  
15 A 1014 1008   -102 A   1110  
16 A 977 971   -67 A   1038  
17 A 928 922   -73 A   995  
18 A 919 914   -6 A   919  
19 A 892 886   1 A   885  
20 A 630 626   20 A   606  
21 A 433 431           
22 A 319 317   -60 A   377  
23 A 244 243   -34 A   277  
24 A 108 107   -81 A   188  
The calculated vibrational frequencies were scaled by 0.9939

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.