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

HF/3-21G*

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 3316 2993   -25 Ag   3018  
2 Ag 3221 2908   -22 Ag   2930  
3 Ag 1963 1772   53 Ag   1719  
4 Ag 1621 1463   39 Ag   1424  
5 Ag 1571 1418   52 Ag   1366  
6 Ag 1362 1229   -45 Ag   1274  
7 Ag 1123 1014   10 Ag   1004  
8 Ag 718 648   -37 Ag   685  
9 Ag 591 533   -81 Ag   614  
10 Ag 401 362   -7 Ag   369  
11 Au 3276 2957   -33 Au   2990  
12 Au 1640 1480   59 Au   1421  
13 Au 1112 1004   -107 Au   1111  
14 Au 427 386   47 Au   339  
15 Au 130 118           
16 Au 78 70   22 Au   48  
17 Bg 3276 2957   -21 Bg   2978  
18 Bg 1644 1484   60 Bg   1424  
19 Bg 1217 1098   -11 Bg   1109  
20 Bg 732 661   123 Bg   538  
21 Bg 110 99   -141 Bg   240  
22 Bu 3316 2993   -18 Bu   3011  
23 Bu 3221 2907   -19 Bu   2926  
24 Bu 1940 1751   33 Bu   1718  
25 Bu 1623 1465   44 Bu   1421  
26 Bu 1570 1417   64 Bu   1353  
27 Bu 1245 1123   12 Bu   1111  
28 Bu 983 887   -40 Bu   927  
29 Bu 579 522   -12 Bu   534  
30 Bu 270 244   -6 Bu   250  
The calculated vibrational frequencies were scaled by 0.9026

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.