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

MP2/6-31G**

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 3271 3063   45 Ag   3018  
2 Ag 3142 2943   13 Ag   2930  
3 Ag 1764 1652   -67 Ag   1719  
4 Ag 1516 1420   -4 Ag   1424  
5 Ag 1446 1354   -12 Ag   1366  
6 Ag 1341 1256   -18 Ag   1274  
7 Ag 1038 972   -32 Ag   1004  
8 Ag 713 668   -17 Ag   685  
9 Ag 536 502   -112 Ag   614  
10 Ag 369 345   -24 Ag   369  
11 Au 3232 3027   37 Au   2990  
12 Au 1521 1424   3 Au   1421  
13 Au 991 928   -183 Au   1111  
14 Au 347 325   -14 Au   339  
15 Au 120 113           
16 Au 60 56   8 Au   48  
17 Bg 3232 3027   49 Bg   2978  
18 Bg 1524 1427   3 Bg   1424  
19 Bg 1088 1019   -90 Bg   1109  
20 Bg 621 581   43 Bg   538  
21 Bg 119 111   -129 Bg   240  
22 Bu 3271 3063   52 Bu   3011  
23 Bu 3143 2943   17 Bu   2926  
24 Bu 1760 1649   -69 Bu   1718  
25 Bu 1517 1420   -1 Bu   1421  
26 Bu 1436 1345   -8 Bu   1353  
27 Bu 1170 1095   -16 Bu   1111  
28 Bu 944 884   -43 Bu   927  
29 Bu 543 508   -26 Bu   534  
30 Bu 243 227   -23 Bu   250  
The calculated vibrational frequencies were scaled by 0.9365

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.