return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

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

PBEPBE/STO-3G

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 3430 3133   115 Ag   3018  
2 Ag 3239 2959   29 Ag   2930  
3 Ag 1756 1604   -115 Ag   1719  
4 Ag 1607 1468   44 Ag   1424  
5 Ag 1475 1348   -18 Ag   1366  
6 Ag 1227 1121   -153 Ag   1274  
7 Ag 1018 930   -74 Ag   1004  
8 Ag 655 598   -87 Ag   685  
9 Ag 493 450   -164 Ag   614  
10 Ag 320 292   -77 Ag   369  
11 Au 3398 3104   114 Au   2990  
12 Au 1606 1467   46 Au   1421  
13 Au 1004 917   -194 Au   1111  
14 Au 310 283   -56 Au   339  
15 Au 77 71           
16 Au 36i 33i   -81 Au   48  
17 Bg 3398 3105   127 Bg   2978  
18 Bg 1608 1469   45 Bg   1424  
19 Bg 1067 975   -134 Bg   1109  
20 Bg 586 535   -3 Bg   538  
21 Bg 23 21   -219 Bg   240  
22 Bu 3430 3133   122 Bu   3011  
23 Bu 3239 2959   33 Bu   2926  
24 Bu 1760 1608   -110 Bu   1718  
25 Bu 1608 1469   48 Bu   1421  
26 Bu 1474 1346   -7 Bu   1353  
27 Bu 1128 1030   -81 Bu   1111  
28 Bu 926 846   -81 Bu   927  
29 Bu 500 456   -78 Bu   534  
30 Bu 189 172   -78 Bu   250  
The calculated vibrational frequencies were scaled by 0.9136

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.