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

B3LYP/aug-cc-pVDZ

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 3163 3069   51 Ag   3018  
2 Ag 3045 2955   25 Ag   2930  
3 Ag 1773 1720   1 Ag   1719  
4 Ag 1428 1386   -38 Ag   1424  
5 Ag 1377 1337   -29 Ag   1366  
6 Ag 1278 1240   -34 Ag   1274  
7 Ag 1005 975   -29 Ag   1004  
8 Ag 688 667   -18 Ag   685  
9 Ag 520 505   -109 Ag   614  
10 Ag 360 349   -20 Ag   369  
11 Au 3108 3016   26 Au   2990  
12 Au 1432 1389   -32 Au   1421  
13 Au 943 916   -195 Au   1111  
14 Au 351 341   2 Au   339  
15 Au 122 118           
16 Au 46 45   -3 Au   48  
17 Bg 3108 3016   38 Bg   2978  
18 Bg 1437 1395   -29 Bg   1424  
19 Bg 1057 1026   -83 Bg   1109  
20 Bg 619 601   63 Bg   538  
21 Bg 118 115   -125 Bg   240  
22 Bu 3163 3070   59 Bu   3011  
23 Bu 3045 2955   29 Bu   2926  
24 Bu 1772 1720   2 Bu   1718  
25 Bu 1429 1386   -35 Bu   1421  
26 Bu 1367 1326   -27 Bu   1353  
27 Bu 1129 1096   -15 Bu   1111  
28 Bu 912 885   -42 Bu   927  
29 Bu 542 526   -8 Bu   534  
30 Bu 238 231   -19 Bu   250  
The calculated vibrational frequencies were scaled by 0.9704

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.