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

CISD/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 3244 3054   36 Ag   3018  
2 Ag 3151 2966   36 Ag   2930  
3 Ag 1834 1727   8 Ag   1719  
4 Ag 1579 1486   62 Ag   1424  
5 Ag 1511 1422   56 Ag   1366  
6 Ag 1311 1234   -40 Ag   1274  
7 Ag 1075 1012   8 Ag   1004  
8 Ag 690 649   -36 Ag   685  
9 Ag 567 534   -80 Ag   614  
10 Ag 385 363   -6 Ag   369  
11 Au 3210 3022   32 Au   2990  
12 Au 1593 1499   78 Au   1421  
13 Au 1069 1007   -104 Au   1111  
14 Au 404 381   42 Au   339  
15 Au 127 120           
16 Au 77 73   25 Au   48  
17 Bg 3210 3022   44 Bg   2978  
18 Bg 1596 1502   78 Bg   1424  
19 Bg 1166 1097   -12 Bg   1109  
20 Bg 697 657   119 Bg   538  
21 Bg 106 100   -140 Bg   240  
22 Bu 3244 3054   43 Bu   3011  
23 Bu 3150 2965   39 Bu   2926  
24 Bu 1816 1709   -9 Bu   1718  
25 Bu 1580 1488   67 Bu   1421  
26 Bu 1511 1422   69 Bu   1353  
27 Bu 1198 1128   17 Bu   1111  
28 Bu 947 891   -36 Bu   927  
29 Bu 555 522   -12 Bu   534  
30 Bu 256 241   -9 Bu   250  
The calculated vibrational frequencies were scaled by 0.9413

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.