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

MP2=FULL/6-311G**

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 3220 3055   37 Ag   3018  
2 Ag 3098 2938   8 Ag   2930  
3 Ag 1762 1671   -48 Ag   1719  
4 Ag 1477 1401   -23 Ag   1424  
5 Ag 1414 1342   -24 Ag   1366  
6 Ag 1313 1246   -28 Ag   1274  
7 Ag 1022 969   -35 Ag   1004  
8 Ag 707 670   -15 Ag   685  
9 Ag 535 507   -107 Ag   614  
10 Ag 367 348   -21 Ag   369  
11 Au 3182 3018   28 Au   2990  
12 Au 1483 1406   -15 Au   1421  
13 Au 969 919   -192 Au   1111  
14 Au 350 332   -7 Au   339  
15 Au 127 121           
16 Au 57 54   6 Au   48  
17 Bg 3182 3018   40 Bg   2978  
18 Bg 1487 1410   -14 Bg   1424  
19 Bg 1076 1021   -88 Bg   1109  
20 Bg 621 589   51 Bg   538  
21 Bg 127 121   -119 Bg   240  
22 Bu 3221 3055   44 Bu   3011  
23 Bu 3098 2938   12 Bu   2926  
24 Bu 1761 1671   -47 Bu   1718  
25 Bu 1478 1402   -19 Bu   1421  
26 Bu 1401 1329   -24 Bu   1353  
27 Bu 1152 1093   -18 Bu   1111  
28 Bu 931 883   -44 Bu   927  
29 Bu 543 515   -19 Bu   534  
30 Bu 243 231   -19 Bu   250  
The calculated vibrational frequencies were scaled by 0.9486

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.