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

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

mPW1PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3054 36 Ag 3018  
2 Ag 2943 13 Ag 2930  
3 Ag 1749 30 Ag 1719  
4 Ag 1394 -30 Ag 1424  
5 Ag 1342 -24 Ag 1366  
6 Ag 1244 -30 Ag 1274  
7 Ag 974 -30 Ag 1004  
8 Ag 670 -15 Ag 685  
9 Ag 506 -108 Ag 614  
10 Ag 347 -22 Ag 369  
11 Au 3004 14 Au 2990  
12 Au 1396 -25 Au 1421  
13 Au 917 -194 Au 1111  
14 Au 338 -1 Au 339  
15 Au 109        
16 Au 46 -2 Au 48  
17 Bg 3004 26 Bg 2978  
18 Bg 1401 -23 Bg 1424  
19 Bg 1030 -79 Bg 1109  
20 Bg 600 62 Bg 538  
21 Bg 104 -136 Bg 240  
22 Bu 3054 43 Bu 3011  
23 Bu 2943 17 Bu 2926  
24 Bu 1750 32 Bu 1718  
25 Bu 1394 -27 Bu 1421  
26 Bu 1330 -23 Bu 1353  
27 Bu 1096 -15 Bu 1111  
28 Bu 883 -44 Bu 927  
29 Bu 524 -10 Bu 534  
30 Bu 228 -22 Bu 250  
The calculated vibrational frequencies were scaled by 0.9592

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.