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

TPSSh/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 3052   34 Ag   3018  
2 Ag 3067 2943   13 Ag   2930  
3 Ag 1786 1714   -5 Ag   1719  
4 Ag 1496 1435   11 Ag   1424  
5 Ag 1421 1363   -3 Ag   1366  
6 Ag 1293 1241   -33 Ag   1274  
7 Ag 1022 980   -24 Ag   1004  
8 Ag 683 655   -30 Ag   685  
9 Ag 519 498   -116 Ag   614  
10 Ag 352 338   -31 Ag   369  
11 Au 3129 3002   12 Au   2990  
12 Au 1499 1438   17 Au   1421  
13 Au 967 927   -184 Au   1111  
14 Au 337 323   -16 Au   339  
15 Au 112 108           
16 Au 59 57   9 Au   48  
17 Bg 3130 3002   24 Bg   2978  
18 Bg 1504 1443   19 Bg   1424  
19 Bg 1074 1031   -78 Bg   1109  
20 Bg 617 592   54 Bg   538  
21 Bg 108 104   -136 Bg   240  
22 Bu 3182 3052   41 Bu   3011  
23 Bu 3067 2943   17 Bu   2926  
24 Bu 1788 1715   -3 Bu   1718  
25 Bu 1497 1436   15 Bu   1421  
26 Bu 1416 1358   5 Bu   1353  
27 Bu 1143 1097   -14 Bu   1111  
28 Bu 914 877   -50 Bu   927  
29 Bu 528 507   -27 Bu   534  
30 Bu 227 217   -33 Bu   250  
The calculated vibrational frequencies were scaled by 0.9594

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.