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

MP2/CEP-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 3230 3067   49 Ag   3018  
2 Ag 3100 2943   13 Ag   2930  
3 Ag 1740 1652   -67 Ag   1719  
4 Ag 1484 1409   -15 Ag   1424  
5 Ag 1438 1366   -0 Ag   1366  
6 Ag 1328 1261   -13 Ag   1274  
7 Ag 1028 976   -28 Ag   1004  
8 Ag 706 670   -15 Ag   685  
9 Ag 523 496   -118 Ag   614  
10 Ag 360 341   -28 Ag   369  
11 Au 3198 3036   46 Au   2990  
12 Au 1488 1413   -8 Au   1421  
13 Au 991 941   -170 Au   1111  
14 Au 351 333   -6 Au   339  
15 Au 123 117           
16 Au 64 61   13 Au   48  
17 Bg 3198 3036   58 Bg   2978  
18 Bg 1492 1416   -8 Bg   1424  
19 Bg 1084 1029   -80 Bg   1109  
20 Bg 618 587   49 Bg   538  
21 Bg 125 119   -121 Bg   240  
22 Bu 3231 3067   56 Bu   3011  
23 Bu 3101 2944   18 Bu   2926  
24 Bu 1733 1646   -73 Bu   1718  
25 Bu 1485 1410   -11 Bu   1421  
26 Bu 1424 1352   -1 Bu   1353  
27 Bu 1153 1095   -16 Bu   1111  
28 Bu 941 893   -34 Bu   927  
29 Bu 532 505   -29 Bu   534  
30 Bu 235 223   -27 Bu   250  
The calculated vibrational frequencies were scaled by 0.9494

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.