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

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

PBEPBE/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3074 56 Ag 3018  
2 Ag 2960 30 Ag 2930  
3 Ag 1704 -15 Ag 1719  
4 Ag 1390 -34 Ag 1424  
5 Ag 1325 -41 Ag 1366  
6 Ag 1224 -50 Ag 1274  
7 Ag 966 -38 Ag 1004  
8 Ag 661 -24 Ag 685  
9 Ag 497 -117 Ag 614  
10 Ag 347 -22 Ag 369  
11 Au 3017 27 Au 2990  
12 Au 1389 -32 Au 1421  
13 Au 902 -209 Au 1111  
14 Au 327 -12 Au 339  
15 Au 104        
16 Au 42 -6 Au 48  
17 Bg 3017 39 Bg 2978  
18 Bg 1395 -29 Bg 1424  
19 Bg 1017 -92 Bg 1109  
20 Bg 595 57 Bg 538  
21 Bg 98 -142 Bg 240  
22 Bu 3075 64 Bu 3011  
23 Bu 2960 34 Bu 2926  
24 Bu 1713 -5 Bu 1718  
25 Bu 1391 -30 Bu 1421  
26 Bu 1318 -35 Bu 1353  
27 Bu 1090 -21 Bu 1111  
28 Bu 876 -51 Bu 927  
29 Bu 521 -13 Bu 534  
30 Bu 229 -21 Bu 250  
The calculated vibrational frequencies were scaled by 0.9931

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.