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

mPW1PW91/6-31+G**

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 3208 3053   35 Ag   3018  
2 Ag 3083 2935   5 Ag   2930  
3 Ag 1831 1743   24 Ag   1719  
4 Ag 1460 1390   -34 Ag   1424  
5 Ag 1410 1342   -24 Ag   1366  
6 Ag 1302 1239   -35 Ag   1274  
7 Ag 1018 969   -35 Ag   1004  
8 Ag 703 669   -16 Ag   685  
9 Ag 528 502   -112 Ag   614  
10 Ag 363 345   -24 Ag   369  
11 Au 3157 3004   14 Au   2990  
12 Au 1463 1392   -29 Au   1421  
13 Au 958 912   -199 Au   1111  
14 Au 353 336   -3 Au   339  
15 Au 107 102           
16 Au 46 44   -4 Au   48  
17 Bg 3157 3005   27 Bg   2978  
18 Bg 1469 1398   -26 Bg   1424  
19 Bg 1068 1017   -92 Bg   1109  
20 Bg 622 592   54 Bg   538  
21 Bg 104 99   -141 Bg   240  
22 Bu 3208 3054   43 Bu   3011  
23 Bu 3083 2935   9 Bu   2926  
24 Bu 1829 1741   23 Bu   1718  
25 Bu 1461 1391   -30 Bu   1421  
26 Bu 1396 1329   -24 Bu   1353  
27 Bu 1144 1089   -22 Bu   1111  
28 Bu 929 884   -43 Bu   927  
29 Bu 546 519   -15 Bu   534  
30 Bu 237 225   -25 Bu   250  
The calculated vibrational frequencies were scaled by 0.9518

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.