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

CID/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 3302 3050   32 Ag   3018  
2 Ag 3189 2946   16 Ag   2930  
3 Ag 1954 1805   86 Ag   1719  
4 Ag 1560 1441   17 Ag   1424  
5 Ag 1512 1396   30 Ag   1366  
6 Ag 1398 1291   17 Ag   1274  
7 Ag 1085 1003   -1 Ag   1004  
8 Ag 742 685   0 Ag   685  
9 Ag 563 520   -94 Ag   614  
10 Ag 383 353   -16 Ag   369  
11 Au 3263 3014   24 Au   2990  
12 Au 1562 1442   21 Au   1421  
13 Au 1036 957   -154 Au   1111  
14 Au 374 346   7 Au   339  
15 Au 132 122           
16 Au 59 54   6 Au   48  
17 Bg 3263 3014   36 Bg   2978  
18 Bg 1565 1445   21 Bg   1424  
19 Bg 1141 1054   -55 Bg   1109  
20 Bg 658 607   69 Bg   538  
21 Bg 133 122   -118 Bg   240  
22 Bu 3302 3050   39 Bu   3011  
23 Bu 3189 2945   19 Bu   2926  
24 Bu 1936 1788   70 Bu   1718  
25 Bu 1560 1441   20 Bu   1421  
26 Bu 1498 1384   31 Bu   1353  
27 Bu 1211 1119   8 Bu   1111  
28 Bu 983 908   -19 Bu   927  
29 Bu 571 527   -7 Bu   534  
30 Bu 252 233   -17 Bu   250  
The calculated vibrational frequencies were scaled by 0.9237

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.