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

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

LSDA/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3074 56 Ag 3018  
2 Ag 2946 16 Ag 2930  
3 Ag 1761 42 Ag 1719  
4 Ag 1378 -46 Ag 1424  
5 Ag 1341 -25 Ag 1366  
6 Ag 1251 -23 Ag 1274  
7 Ag 959 -45 Ag 1004  
8 Ag 687 2 Ag 685  
9 Ag 508 -106 Ag 614  
10 Ag 350 -19 Ag 369  
11 Au 3012 22 Au 2990  
12 Au 1375 -46 Au 1421  
13 Au 887 -224 Au 1111  
14 Au 323 -16 Au 339  
15 Au 99        
16 Au 26 -22 Au 48  
17 Bg 3013 35 Bg 2978  
18 Bg 1382 -42 Bg 1424  
19 Bg 1010 -99 Bg 1109  
20 Bg 594 56 Bg 538  
21 Bg 69 -171 Bg 240  
22 Bu 3075 64 Bu 3011  
23 Bu 2946 20 Bu 2926  
24 Bu 1767 49 Bu 1718  
25 Bu 1379 -42 Bu 1421  
26 Bu 1314 -39 Bu 1353  
27 Bu 1103 -8 Bu 1111  
28 Bu 889 -38 Bu 927  
29 Bu 511 -23 Bu 534  
30 Bu 230 -20 Bu 250  
The calculated vibrational frequencies were scaled by 0.9813

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.