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

mPW1PW91/aug-cc-pVDZ

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3724 49 A 3675  
2 A 3126 24 A 3102  
3 A 3055 33 A 3022  
4 A 3032 37 A 2995  
5 A 2927 -7 A 2934  
6 A 2878 12 A 2866  
7 A 1663 10 A 1654  
8 A 1425 -28 A 1453  
9 A 1400 -14 A 1414  
10 A 1349 -35 A 1384  
11 A 1255 -65 A 1320  
12 A 1218 -75 A 1293  
13 A 1182 -9 A 1191  
14 A 1110 -22 A 1132  
15 A 1041 -69 A 1110  
16 A 981 -57 A 1038  
17 A 931 -64 A 995  
18 A 921 2 A 919  
19 A 884 -1 A 885  
20 A 627 21 A 606  
21 A 429        
22 A 316 -62 A 377  
23 A 247 -30 A 277  
24 A 109 -79 A 188  
The calculated vibrational frequencies were scaled by 0.9583

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.