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

MP2/CEP-31G*

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3600 -75 A 3675  
2 A 3124 22 A 3102  
3 A 3059 37 A 3022  
4 A 3027 32 A 2995  
5 A 2962 28 A 2934  
6 A 2902 36 A 2866  
7 A 1630 -24 A 1654  
8 A 1464 11 A 1453  
9 A 1415 1 A 1414  
10 A 1360 -23 A 1384  
11 A 1247 -73 A 1320  
12 A 1232 -61 A 1293  
13 A 1189 -2 A 1191  
14 A 1118 -14 A 1132  
15 A 1010 -100 A 1110  
16 A 976 -62 A 1038  
17 A 925 -70 A 995  
18 A 875 -45 A 919  
19 A 850 -35 A 885  
20 A 629 23 A 606  
21 A 418        
22 A 322 -55 A 377  
23 A 272 -5 A 277  
24 A 102 -86 A 188  
The calculated vibrational frequencies were scaled by 0.9494

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.