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

G4

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 3162 3162   144 Ag   3018  
2 Ag 3050 3050   120 Ag   2930  
3 Ag 1806 1806   87 Ag   1719  
4 Ag 1452 1452   28 Ag   1424  
5 Ag 1389 1389   23 Ag   1366  
6 Ag 1280 1280   6 Ag   1274  
7 Ag 1010 1010   6 Ag   1004  
8 Ag 683 683   -2 Ag   685  
9 Ag 523 523   -91 Ag   614  
10 Ag 360 360   -9 Ag   369  
11 Au 3111 3111   121 Au   2990  
12 Au 1458 1458   37 Au   1421  
13 Au 956 956   -155 Au   1111  
14 Au 353 353   14 Au   339  
15 Au 117 117           
16 Au 53 53   5 Au   48  
17 Bg 3111 3111   133 Bg   2978  
18 Bg 1463 1463   39 Bg   1424  
19 Bg 1073 1073   -36 Bg   1109  
20 Bg 628 628   90 Bg   538  
21 Bg 110 110   -130 Bg   240  
22 Bu 3162 3162   151 Bu   3011  
23 Bu 3050 3050   124 Bu   2926  
24 Bu 1810 1810   92 Bu   1718  
25 Bu 1453 1453   32 Bu   1421  
26 Bu 1382 1382   29 Bu   1353  
27 Bu 1132 1132   21 Bu   1111  
28 Bu 905 905   -22 Bu   927  
29 Bu 538 538   4 Bu   534  
30 Bu 237 237   -13 Bu   250  
The calculated vibrational frequencies were scaled by 1

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.