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

QCISD/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 3134 3020   2 Ag   3018  
2 Ag 3030 2920   -10 Ag   2930  
3 Ag 1682 1621   -98 Ag   1719  
4 Ag 1521 1466   42 Ag   1424  
5 Ag 1460 1407   41 Ag   1366  
6 Ag 1320 1272   -2 Ag   1274  
7 Ag 1049 1011   7 Ag   1004  
8 Ag 692 667   -18 Ag   685  
9 Ag 536 516   -98 Ag   614  
10 Ag 369 356   -13 Ag   369  
11 Au 3099 2987   -3 Au   2990  
12 Au 1520 1465   44 Au   1421  
13 Au 1026 988   -123 Au   1111  
14 Au 356 343   4 Au   339  
15 Au 120 115           
16 Au 60 58   10 Au   48  
17 Bg 3099 2986   8 Bg   2978  
18 Bg 1522 1467   43 Bg   1424  
19 Bg 1099 1059   -50 Bg   1109  
20 Bg 619 596   58 Bg   538  
21 Bg 120 115   -125 Bg   240  
22 Bu 3134 3020   9 Bu   3011  
23 Bu 3030 2920   -6 Bu   2926  
24 Bu 1657 1597   -121 Bu   1718  
25 Bu 1523 1468   47 Bu   1421  
26 Bu 1460 1406   53 Bu   1353  
27 Bu 1174 1131   20 Bu   1111  
28 Bu 946 912   -15 Bu   927  
29 Bu 548 528   -6 Bu   534  
30 Bu 243 234   -16 Bu   250  
The calculated vibrational frequencies were scaled by 0.9636

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.