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

PBEPBE/6-311G*

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3633 -42 A 3675  
2 A 3116 14 A 3102  
3 A 3046 24 A 3022  
4 A 3029 34 A 2995  
5 A 2886 -48 A 2934  
6 A 2851 -15 A 2866  
7 A 1657 4 A 1654  
8 A 1454 1 A 1453  
9 A 1420 6 A 1414  
10 A 1373 -10 A 1384  
11 A 1263 -57 A 1320  
12 A 1237 -56 A 1293  
13 A 1195 4 A 1191  
14 A 1122 -10 A 1132  
15 A 1019 -91 A 1110  
16 A 985 -53 A 1038  
17 A 926 -69 A 995  
18 A 890 -29 A 919  
19 A 888 3 A 885  
20 A 625 19 A 606  
21 A 434        
22 A 316 -62 A 377  
23 A 256 -21 A 277  
24 A 115 -73 A 188  
The calculated vibrational frequencies were scaled by 0.9896

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.