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

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

B1B95/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3066 48 Ag 3018  
2 Ag 2952 22 Ag 2930  
3 Ag 1765 46 Ag 1719  
4 Ag 1397 -27 Ag 1424  
5 Ag 1342 -24 Ag 1366  
6 Ag 1246 -28 Ag 1274  
7 Ag 969 -35 Ag 1004  
8 Ag 672 -13 Ag 685  
9 Ag 510 -104 Ag 614  
10 Ag 343 -26 Ag 369  
11 Au 3016 26 Au 2990  
12 Au 1396 -25 Au 1421  
13 Au 911 -200 Au 1111  
14 Au 335 -4 Au 339  
15 Au 113        
16 Au 56 8 Au 48  
17 Bg 3016 38 Bg 2978  
18 Bg 1401 -23 Bg 1424  
19 Bg 1026 -83 Bg 1109  
20 Bg 599 61 Bg 538  
21 Bg 106 -134 Bg 240  
22 Bu 3066 55 Bu 3011  
23 Bu 2951 25 Bu 2926  
24 Bu 1764 46 Bu 1718  
25 Bu 1397 -24 Bu 1421  
26 Bu 1327 -26 Bu 1353  
27 Bu 1095 -16 Bu 1111  
28 Bu 882 -45 Bu 927  
29 Bu 519 -15 Bu 534  
30 Bu 224 -26 Bu 250  
The calculated vibrational frequencies were scaled by 0.9601

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.