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

LSDA/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 3127 3076   58 Ag   3018  
2 Ag 2999 2950   20 Ag   2930  
3 Ag 1738 1709   -10 Ag   1719  
4 Ag 1435 1411   -13 Ag   1424  
5 Ag 1374 1352   -14 Ag   1366  
6 Ag 1259 1238   -36 Ag   1274  
7 Ag 990 973   -31 Ag   1004  
8 Ag 684 673   -12 Ag   685  
9 Ag 540 531   -83 Ag   614  
10 Ag 375 369   -0 Ag   369  
11 Au 3059 3009   19 Au   2990  
12 Au 1446 1422   1 Au   1421  
13 Au 951 936   -175 Au   1111  
14 Au 377 371   32 Au   339  
15 Au 123 121           
16 Au 102i 100i   -148 Au   48  
17 Bg 3060 3010   32 Bg   2978  
18 Bg 1454 1430   6 Bg   1424  
19 Bg 1074 1057   -52 Bg   1109  
20 Bg 668 658   120 Bg   538  
21 Bg 99i 98i   -338 Bg   240  
22 Bu 3128 3076   65 Bu   3011  
23 Bu 2999 2950   24 Bu   2926  
24 Bu 1739 1710   -8 Bu   1718  
25 Bu 1437 1413   -8 Bu   1421  
26 Bu 1372 1349   -4 Bu   1353  
27 Bu 1137 1118   7 Bu   1111  
28 Bu 911 897   -30 Bu   927  
29 Bu 520 511   -23 Bu   534  
30 Bu 252 248   -2 Bu   250  
The calculated vibrational frequencies were scaled by 0.9836

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.