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

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

LSDA/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3055 37 Ag 3018  
2 A 3017 87 Ag 2930  
3 A 2946 1227 Ag 1719  
4 A 1696 272 Ag 1424  
5 A 1455 89 Ag 1366  
6 A 1428 154 Ag 1274  
7 A 1339 335 Ag 1004  
8 A 1199 514 Ag 685  
9 A 997 383 Ag 614  
10 A 945 576 Ag 369  
11 A 659 -2331 Au 2990  
12 A 550 -871 Au 1421  
13 A 396 -715 Au 1111  
14 A 387 48 Au 339  
15 A 150        
16 A 17 -31 Au 48  
17 B 3054 76 Bg 2978  
18 B 3017 1593 Bg 1424  
19 B 2946 1837 Bg 1109  
20 B 1708 1170 Bg 538  
21 B 1458 1218 Bg 240  
22 B 1424 -1587 Bu 3011  
23 B 1336 -1590 Bu 2926  
24 B 1103 -615 Bu 1718  
25 B 1067 -354 Bu 1421  
26 B 952 -401 Bu 1353  
27 B 657 -454 Bu 1111  
28 B 516 -411 Bu 927  
29 B 300 -234 Bu 534  
30 B 75 -175 Bu 250  
The calculated vibrational frequencies were scaled by 0.9836

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.