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

PBEPBE/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 3122 3079   61 Ag   3018  
2 Ag 2998 2957   27 Ag   2930  
3 Ag 1742 1718   -1 Ag   1719  
4 Ag 1414 1394   -30 Ag   1424  
5 Ag 1347 1328   -38 Ag   1366  
6 Ag 1244 1227   -47 Ag   1274  
7 Ag 975 962   -42 Ag   1004  
8 Ag 669 660   -25 Ag   685  
9 Ag 504 497   -117 Ag   614  
10 Ag 351 346   -23 Ag   369  
11 Au 3066 3024   34 Au   2990  
12 Au 1417 1397   -24 Au   1421  
13 Au 911 899   -212 Au   1111  
14 Au 328 323   -16 Au   339  
15 Au 100 99           
16 Au 45 44   -4 Au   48  
17 Bg 3066 3024   46 Bg   2978  
18 Bg 1422 1403   -21 Bg   1424  
19 Bg 1024 1010   -99 Bg   1109  
20 Bg 600 592   54 Bg   538  
21 Bg 88 87   -153 Bg   240  
22 Bu 3122 3080   69 Bu   3011  
23 Bu 2998 2957   31 Bu   2926  
24 Bu 1747 1723   5 Bu   1718  
25 Bu 1415 1395   -26 Bu   1421  
26 Bu 1337 1319   -34 Bu   1353  
27 Bu 1102 1087   -24 Bu   1111  
28 Bu 886 874   -53 Bu   927  
29 Bu 521 514   -20 Bu   534  
30 Bu 230 227   -23 Bu   250  
The calculated vibrational frequencies were scaled by 0.9863

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.