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

LSDA/6-31G**

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 3135 3076   58 Ag   3018  
2 Ag 2999 2943   13 Ag   2930  
3 Ag 1794 1760   41 Ag   1719  
4 Ag 1384 1358   -66 Ag   1424  
5 Ag 1357 1332   -34 Ag   1366  
6 Ag 1262 1239   -35 Ag   1274  
7 Ag 967 949   -55 Ag   1004  
8 Ag 698 685   0 Ag   685  
9 Ag 517 508   -106 Ag   614  
10 Ag 355 348   -21 Ag   369  
11 Au 3071 3013   23 Au   2990  
12 Au 1383 1357   -64 Au   1421  
13 Au 890 874   -237 Au   1111  
14 Au 328 322   -17 Au   339  
15 Au 98 96           
16 Au 34i 34i   -82 Au   48  
17 Bg 3071 3014   36 Bg   2978  
18 Bg 1390 1364   -60 Bg   1424  
19 Bg 1019 1000   -109 Bg   1109  
20 Bg 602 590   52 Bg   538  
21 Bg 48 47   -193 Bg   240  
22 Bu 3136 3077   66 Bu   3011  
23 Bu 2999 2943   17 Bu   2926  
24 Bu 1800 1766   48 Bu   1718  
25 Bu 1384 1358   -63 Bu   1421  
26 Bu 1322 1297   -56 Bu   1353  
27 Bu 1118 1097   -14 Bu   1111  
28 Bu 899 882   -45 Bu   927  
29 Bu 519 509   -25 Bu   534  
30 Bu 234 229   -21 Bu   250  
The calculated vibrational frequencies were scaled by 0.9813

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.