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

B3LYP/STO-3G

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 3492 3117   99 Ag   3018  
2 Ag 3305 2949   19 Ag   2930  
3 Ag 1812 1617   -102 Ag   1719  
4 Ag 1650 1472   48 Ag   1424  
5 Ag 1527 1363   -3 Ag   1366  
6 Ag 1276 1139   -135 Ag   1274  
7 Ag 1057 944   -60 Ag   1004  
8 Ag 679 606   -79 Ag   685  
9 Ag 514 459   -155 Ag   614  
10 Ag 327 292   -77 Ag   369  
11 Au 3465 3092   102 Au   2990  
12 Au 1649 1471   50 Au   1421  
13 Au 1048 935   -176 Au   1111  
14 Au 333 297   -42 Au   339  
15 Au 83 74           
16 Au 10i 8i   -56 Au   48  
17 Bg 3465 3092   114 Bg   2978  
18 Bg 1651 1473   49 Bg   1424  
19 Bg 1110 990   -119 Bg   1109  
20 Bg 608 542   4 Bg   538  
21 Bg 50 45   -195 Bg   240  
22 Bu 3492 3117   106 Bu   3011  
23 Bu 3304 2949   23 Bu   2926  
24 Bu 1814 1618   -100 Bu   1718  
25 Bu 1651 1473   52 Bu   1421  
26 Bu 1525 1361   8 Bu   1353  
27 Bu 1161 1036   -75 Bu   1111  
28 Bu 958 855   -72 Bu   927  
29 Bu 513 458   -76 Bu   534  
30 Bu 192 172   -78 Bu   250  
The calculated vibrational frequencies were scaled by 0.8924

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.