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

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

LSDA/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3071 53 Ag 3018  
2 Ag 2944 14 Ag 2930  
3 Ag 1749 30 Ag 1719  
4 Ag 1349 -75 Ag 1424  
5 Ag 1327 -39 Ag 1366  
6 Ag 1237 -37 Ag 1274  
7 Ag 955 -49 Ag 1004  
8 Ag 689 4 Ag 685  
9 Ag 509 -105 Ag 614  
10 Ag 352 -17 Ag 369  
11 Au 3006 16 Au 2990  
12 Au 1345 -76 Au 1421  
13 Au 877 -234 Au 1111  
14 Au 326 -13 Au 339  
15 Au 99        
16 Au 31 -17 Au 48  
17 Bg 3006 28 Bg 2978  
18 Bg 1353 -71 Bg 1424  
19 Bg 1008 -101 Bg 1109  
20 Bg 592 54 Bg 538  
21 Bg 79 -161 Bg 240  
22 Bu 3072 61 Bu 3011  
23 Bu 2944 18 Bu 2926  
24 Bu 1759 41 Bu 1718  
25 Bu 1350 -71 Bu 1421  
26 Bu 1295 -58 Bu 1353  
27 Bu 1102 -9 Bu 1111  
28 Bu 887 -40 Bu 927  
29 Bu 518 -16 Bu 534  
30 Bu 234 -16 Bu 250  
The calculated vibrational frequencies were scaled by 0.9885

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.