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

PBEPBE/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 3098 3066   48 Ag   3018  
2 Ag 2985 2954   24 Ag   2930  
3 Ag 1728 1710   -9 Ag   1719  
4 Ag 1423 1408   -16 Ag   1424  
5 Ag 1351 1337   -29 Ag   1366  
6 Ag 1234 1222   -52 Ag   1274  
7 Ag 979 969   -35 Ag   1004  
8 Ag 666 659   -26 Ag   685  
9 Ag 503 498   -116 Ag   614  
10 Ag 351 347   -22 Ag   369  
11 Au 3043 3012   22 Au   2990  
12 Au 1420 1405   -16 Au   1421  
13 Au 920 910   -201 Au   1111  
14 Au 331 328   -11 Au   339  
15 Au 103 102           
16 Au 49 49   1 Au   48  
17 Bg 3043 3012   34 Bg   2978  
18 Bg 1426 1411   -13 Bg   1424  
19 Bg 1032 1021   -88 Bg   1109  
20 Bg 607 600   62 Bg   538  
21 Bg 96 95   -145 Bg   240  
22 Bu 3098 3066   55 Bu   3011  
23 Bu 2985 2954   28 Bu   2926  
24 Bu 1735 1717   -1 Bu   1718  
25 Bu 1425 1410   -11 Bu   1421  
26 Bu 1345 1331   -22 Bu   1353  
27 Bu 1103 1092   -19 Bu   1111  
28 Bu 887 878   -49 Bu   927  
29 Bu 526 521   -13 Bu   534  
30 Bu 230 228   -22 Bu   250  
The calculated vibrational frequencies were scaled by 0.9896

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.