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

B3LYP/6-31G(2df,p)

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 3162 3051   33 Ag   3018  
2 Ag 3050 2943   13 Ag   2930  
3 Ag 1807 1743   24 Ag   1719  
4 Ag 1452 1401   -23 Ag   1424  
5 Ag 1389 1340   -26 Ag   1366  
6 Ag 1280 1235   -39 Ag   1274  
7 Ag 1010 975   -29 Ag   1004  
8 Ag 683 659   -26 Ag   685  
9 Ag 523 505   -109 Ag   614  
10 Ag 359 347   -22 Ag   369  
11 Au 3111 3002   12 Au   2990  
12 Au 1458 1407   -14 Au   1421  
13 Au 956 922   -189 Au   1111  
14 Au 353 340   1 Au   339  
15 Au 116 112           
16 Au 52 51   3 Au   48  
17 Bg 3111 3002   24 Bg   2978  
18 Bg 1463 1412   -12 Bg   1424  
19 Bg 1073 1035   -74 Bg   1109  
20 Bg 628 606   68 Bg   538  
21 Bg 109 105   -135 Bg   240  
22 Bu 3162 3052   41 Bu   3011  
23 Bu 3050 2943   17 Bu   2926  
24 Bu 1810 1747   29 Bu   1718  
25 Bu 1453 1402   -19 Bu   1421  
26 Bu 1382 1334   -19 Bu   1353  
27 Bu 1132 1092   -19 Bu   1111  
28 Bu 905 874   -53 Bu   927  
29 Bu 538 519   -15 Bu   534  
30 Bu 237 229   -21 Bu   250  
The calculated vibrational frequencies were scaled by 0.965

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.