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

LSDA/6-311G**

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 3109 3071   53 Ag   3018  
2 Ag 2981 2944   14 Ag   2930  
3 Ag 1778 1756   37 Ag   1719  
4 Ag 1369 1352   -72 Ag   1424  
5 Ag 1341 1324   -42 Ag   1366  
6 Ag 1250 1235   -39 Ag   1274  
7 Ag 965 953   -51 Ag   1004  
8 Ag 694 686   1 Ag   685  
9 Ag 518 511   -103 Ag   614  
10 Ag 356 352   -17 Ag   369  
11 Au 3046 3008   18 Au   2990  
12 Au 1364 1347   -74 Au   1421  
13 Au 887 876   -235 Au   1111  
14 Au 332 328   -11 Au   339  
15 Au 96 95           
16 Au 34i 34i   -82 Au   48  
17 Bg 3046 3009   31 Bg   2978  
18 Bg 1372 1355   -69 Bg   1424  
19 Bg 1021 1009   -100 Bg   1109  
20 Bg 604 597   59 Bg   538  
21 Bg 50 49   -191 Bg   240  
22 Bu 3110 3072   61 Bu   3011  
23 Bu 2981 2944   18 Bu   2926  
24 Bu 1786 1764   46 Bu   1718  
25 Bu 1370 1354   -67 Bu   1421  
26 Bu 1310 1293   -60 Bu   1353  
27 Bu 1114 1100   -11 Bu   1111  
28 Bu 896 885   -42 Bu   927  
29 Bu 525 518   -16 Bu   534  
30 Bu 237 234   -16 Bu   250  
The calculated vibrational frequencies were scaled by 0.9877

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.