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

PBEPBE/6-31G(2df,p)

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 3112 3080   62 Ag   3018  
2 Ag 2990 2959   29 Ag   2930  
3 Ag 1738 1720   1 Ag   1719  
4 Ag 1398 1384   -40 Ag   1424  
5 Ag 1330 1316   -50 Ag   1366  
6 Ag 1237 1224   -50 Ag   1274  
7 Ag 970 960   -44 Ag   1004  
8 Ag 666 659   -26 Ag   685  
9 Ag 503 498   -116 Ag   614  
10 Ag 348 344   -25 Ag   369  
11 Au 3057 3025   35 Au   2990  
12 Au 1402 1387   -34 Au   1421  
13 Au 905 896   -215 Au   1111  
14 Au 331 328   -11 Au   339  
15 Au 105 104           
16 Au 44 44   -4 Au   48  
17 Bg 3057 3026   48 Bg   2978  
18 Bg 1408 1393   -31 Bg   1424  
19 Bg 1026 1015   -94 Bg   1109  
20 Bg 603 597   59 Bg   538  
21 Bg 92 91   -149 Bg   240  
22 Bu 3112 3080   69 Bu   3011  
23 Bu 2990 2959   33 Bu   2926  
24 Bu 1747 1729   11 Bu   1718  
25 Bu 1399 1384   -37 Bu   1421  
26 Bu 1322 1308   -45 Bu   1353  
27 Bu 1095 1084   -27 Bu   1111  
28 Bu 878 869   -58 Bu   927  
29 Bu 517 511   -23 Bu   534  
30 Bu 228 225   -25 Bu   250  
The calculated vibrational frequencies were scaled by 0.9897

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.