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

PBEPBE/6-31G(2df,p)

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 3722 3683   8 A   3675  
2 A 3168 3135   33 A   3102  
3 A 3092 3060   38 A   3022  
4 A 3078 3046   51 A   2995  
5 A 2913 2883   -51 A   2934  
6 A 2876 2846   -20 A   2866  
7 A 1674 1657   3 A   1654  
8 A 1452 1438   -15 A   1453  
9 A 1423 1409   -5 A   1414  
10 A 1377 1363   -20 A   1384  
11 A 1270 1257   -63 A   1320  
12 A 1236 1223   -70 A   1293  
13 A 1192 1180   -11 A   1191  
14 A 1125 1113   -19 A   1132  
15 A 1041 1030   -80 A   1110  
16 A 1002 991   -46 A   1038  
17 A 933 924   -71 A   995  
18 A 911 902   -18 A   919  
19 A 893 884   -1 A   885  
20 A 633 626   20 A   606  
21 A 435 431           
22 A 313 310   -68 A   377  
23 A 243 241   -36 A   277  
24 A 115 114   -74 A   188  
The calculated vibrational frequencies were scaled by 0.9897

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.