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

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

BLYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3064 46 Ag 3018  
2 Ag 2962 32 Ag 2930  
3 Ag 1683 -36 Ag 1719  
4 Ag 1417 -7 Ag 1424  
5 Ag 1347 -19 Ag 1366  
6 Ag 1210 -64 Ag 1274  
7 Ag 977 -27 Ag 1004  
8 Ag 646 -39 Ag 685  
9 Ag 493 -121 Ag 614  
10 Ag 349 -20 Ag 369  
11 Au 3007 17 Au 2990  
12 Au 1418 -3 Au 1421  
13 Au 927 -184 Au 1111  
14 Au 332 -7 Au 339  
15 Au 111        
16 Au 43 -5 Au 48  
17 Bg 3007 29 Bg 2978  
18 Bg 1424 -0 Bg 1424  
19 Bg 1032 -77 Bg 1109  
20 Bg 602 64 Bg 538  
21 Bg 108 -132 Bg 240  
22 Bu 3064 53 Bu 3011  
23 Bu 2962 36 Bu 2926  
24 Bu 1692 -26 Bu 1718  
25 Bu 1419 -2 Bu 1421  
26 Bu 1344 -9 Bu 1353  
27 Bu 1095 -16 Bu 1111  
28 Bu 870 -57 Bu 927  
29 Bu 528 -6 Bu 534  
30 Bu 233 -17 Bu 250  
The calculated vibrational frequencies were scaled by 0.997

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.