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IV.C.1. (XIII.D.1.)

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

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

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3051 33 Ag 3018  
2 Ag 2943 13 Ag 2930  
3 Ag 1743 24 Ag 1719  
4 Ag 1401 -23 Ag 1424  
5 Ag 1340 -26 Ag 1366  
6 Ag 1235 -39 Ag 1274  
7 Ag 975 -29 Ag 1004  
8 Ag 659 -26 Ag 685  
9 Ag 505 -109 Ag 614  
10 Ag 347 -22 Ag 369  
11 Au 3002 12 Au 2990  
12 Au 1407 -14 Au 1421  
13 Au 922 -189 Au 1111  
14 Au 340 1 Au 339  
15 Au 112        
16 Au 51 3 Au 48  
17 Bg 3002 24 Bg 2978  
18 Bg 1412 -12 Bg 1424  
19 Bg 1035 -74 Bg 1109  
20 Bg 606 68 Bg 538  
21 Bg 105 -135 Bg 240  
22 Bu 3052 41 Bu 3011  
23 Bu 2943 17 Bu 2926  
24 Bu 1747 29 Bu 1718  
25 Bu 1402 -19 Bu 1421  
26 Bu 1334 -19 Bu 1353  
27 Bu 1092 -19 Bu 1111  
28 Bu 874 -53 Bu 927  
29 Bu 519 -15 Bu 534  
30 Bu 229 -21 Bu 250  
The calculated vibrational frequencies were scaled by 0.965

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.