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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 3181 3060   42 Ag   3018  
2 Ag 3062 2945   15 Ag   2930  
3 Ag 1718 1653   -66 Ag   1719  
4 Ag 1499 1442   18 Ag   1424  
5 Ag 1445 1390   24 Ag   1366  
6 Ag 1307 1257   -17 Ag   1274  
7 Ag 1043 1004   -0 Ag   1004  
8 Ag 696 670   -15 Ag   685  
9 Ag 537 517   -97 Ag   614  
10 Ag 372 358   -11 Ag   369  
11 Au 3124 3005   15 Au   2990  
12 Au 1504 1447   26 Au   1421  
13 Au 1006 968   -143 Au   1111  
14 Au 364 350   11 Au   339  
15 Au 111 107           
16 Au 58 56   8 Au   48  
17 Bg 3124 3006   28 Bg   2978  
18 Bg 1509 1451   27 Bg   1424  
19 Bg 1097 1056   -53 Bg   1109  
20 Bg 641 617   79 Bg   538  
21 Bg 101 97   -143 Bg   240  
22 Bu 3181 3060   49 Bu   3011  
23 Bu 3062 2945   19 Bu   2926  
24 Bu 1714 1649   -69 Bu   1718  
25 Bu 1502 1445   24 Bu   1421  
26 Bu 1443 1388   35 Bu   1353  
27 Bu 1170 1126   15 Bu   1111  
28 Bu 948 912   -15 Bu   927  
29 Bu 549 529   -5 Bu   534  
30 Bu 246 237   -13 Bu   250  
The calculated vibrational frequencies were scaled by 0.962

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.