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

MP2=FULL/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 3190 3031   13 Ag   3018  
2 Ag 3076 2923   -7 Ag   2930  
3 Ag 1614 1533   -186 Ag   1719  
4 Ag 1533 1457   33 Ag   1424  
5 Ag 1473 1399   33 Ag   1366  
6 Ag 1330 1264   -10 Ag   1274  
7 Ag 1051 999   -5 Ag   1004  
8 Ag 698 663   -22 Ag   685  
9 Ag 537 510   -104 Ag   614  
10 Ag 373 355   -14 Ag   369  
11 Au 3156 2998   8 Au   2990  
12 Au 1539 1462   41 Au   1421  
13 Au 1033 981   -130 Au   1111  
14 Au 359 341   2 Au   339  
15 Au 121 115           
16 Au 65 62   14 Au   48  
17 Bg 3156 2998   20 Bg   2978  
18 Bg 1541 1464   40 Bg   1424  
19 Bg 1108 1052   -57 Bg   1109  
20 Bg 625 594   56 Bg   538  
21 Bg 121 115   -125 Bg   240  
22 Bu 3190 3031   20 Bu   3011  
23 Bu 3076 2923   -3 Bu   2926  
24 Bu 1607 1527   -191 Bu   1718  
25 Bu 1537 1461   40 Bu   1421  
26 Bu 1472 1399   46 Bu   1353  
27 Bu 1184 1125   14 Bu   1111  
28 Bu 955 908   -19 Bu   927  
29 Bu 550 522   -12 Bu   534  
30 Bu 245 233   -17 Bu   250  
The calculated vibrational frequencies were scaled by 0.9501

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.