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

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

BLYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3086 68 Ag 3018  
2 Ag 2971 41 Ag 2930  
3 Ag 1704 -15 Ag 1719  
4 Ag 1385 -39 Ag 1424  
5 Ag 1330 -36 Ag 1366  
6 Ag 1225 -49 Ag 1274  
7 Ag 971 -33 Ag 1004  
8 Ag 656 -29 Ag 685  
9 Ag 500 -114 Ag 614  
10 Ag 352 -17 Ag 369  
11 Au 3028 38 Au 2990  
12 Au 1388 -33 Au 1421  
13 Au 913 -198 Au 1111  
14 Au 336 -3 Au 339  
15 Au 111        
16 Au 49 1 Au 48  
17 Bg 3028 50 Bg 2978  
18 Bg 1394 -30 Bg 1424  
19 Bg 1023 -86 Bg 1109  
20 Bg 608 70 Bg 538  
21 Bg 98 -142 Bg 240  
22 Bu 3087 76 Bu 3011  
23 Bu 2971 45 Bu 2926  
24 Bu 1710 -8 Bu 1718  
25 Bu 1386 -35 Bu 1421  
26 Bu 1324 -29 Bu 1353  
27 Bu 1093 -18 Bu 1111  
28 Bu 873 -54 Bu 927  
29 Bu 523 -11 Bu 534  
30 Bu 234 -16 Bu 250  
The calculated vibrational frequencies were scaled by 1.0016

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.