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

MP2/6-311G**

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 3213 3053   35 Ag   3018  
2 Ag 3091 2937   7 Ag   2930  
3 Ag 1758 1670   -49 Ag   1719  
4 Ag 1479 1405   -19 Ag   1424  
5 Ag 1413 1342   -24 Ag   1366  
6 Ag 1311 1245   -29 Ag   1274  
7 Ag 1021 970   -34 Ag   1004  
8 Ag 704 669   -16 Ag   685  
9 Ag 533 507   -107 Ag   614  
10 Ag 366 348   -21 Ag   369  
11 Au 3175 3017   27 Au   2990  
12 Au 1483 1410   -11 Au   1421  
13 Au 968 920   -191 Au   1111  
14 Au 348 331   -8 Au   339  
15 Au 126 120           
16 Au 56 53   5 Au   48  
17 Bg 3175 3017   39 Bg   2978  
18 Bg 1487 1413   -11 Bg   1424  
19 Bg 1075 1021   -88 Bg   1109  
20 Bg 619 588   50 Bg   538  
21 Bg 126 120   -120 Bg   240  
22 Bu 3214 3054   43 Bu   3011  
23 Bu 3091 2937   11 Bu   2926  
24 Bu 1758 1670   -48 Bu   1718  
25 Bu 1479 1406   -15 Bu   1421  
26 Bu 1400 1331   -22 Bu   1353  
27 Bu 1150 1093   -18 Bu   1111  
28 Bu 928 882   -45 Bu   927  
29 Bu 542 515   -19 Bu   534  
30 Bu 242 230   -20 Bu   250  
The calculated vibrational frequencies were scaled by 0.9502

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.