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Compare vibrational frequencies in CCCBDB for C4H6O2 (2,3-Butanedione)

B3LYP/6-31G**

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 Ag 3174 3050   32 Ag   3018  
2 Ag 3060 2940   10 Ag   2930  
3 Ag 1810 1739   20 Ag   1719  
4 Ag 1467 1410   -14 Ag   1424  
5 Ag 1405 1350   -16 Ag   1366  
6 Ag 1289 1238   -36 Ag   1274  
7 Ag 1015 975   -29 Ag   1004  
8 Ag 687 660   -25 Ag   685  
9 Ag 524 503   -111 Ag   614  
10 Ag 362 347   -22 Ag   369  
11 Au 3122 3000   10 Au   2990  
12 Au 1473 1415   -6 Au   1421  
13 Au 961 924   -187 Au   1111  
14 Au 348 334   -5 Au   339  
15 Au 112 107           
16 Au 52 50   2 Au   48  
17 Bg 3122 3000   22 Bg   2978  
18 Bg 1477 1419   -5 Bg   1424  
19 Bg 1069 1027   -82 Bg   1109  
20 Bg 623 598   60 Bg   538  
21 Bg 105 101   -139 Bg   240  
22 Bu 3175 3050   39 Bu   3011  
23 Bu 3060 2940   14 Bu   2926  
24 Bu 1809 1739   21 Bu   1718  
25 Bu 1468 1411   -10 Bu   1421  
26 Bu 1397 1342   -11 Bu   1353  
27 Bu 1138 1094   -17 Bu   1111  
28 Bu 914 878   -49 Bu   927  
29 Bu 541 520   -14 Bu   534  
30 Bu 239 229   -21 Bu   250  
The calculated vibrational frequencies were scaled by 0.9608

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.