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

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

B3LYP/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3045 27 Ag 3018  
2 Ag 2942 12 Ag 2930  
3 Ag 1734 15 Ag 1719  
4 Ag 1409 -15 Ag 1424  
5 Ag 1347 -19 Ag 1366  
6 Ag 1232 -42 Ag 1274  
7 Ag 978 -26 Ag 1004  
8 Ag 659 -26 Ag 685  
9 Ag 506 -108 Ag 614  
10 Ag 349 -20 Ag 369  
11 Au 2996 6 Au 2990  
12 Au 1410 -11 Au 1421  
13 Au 927 -184 Au 1111  
14 Au 339 0 Au 339  
15 Au 105        
16 Au 47 -1 Au 48  
17 Bg 2996 18 Bg 2978  
18 Bg 1415 -9 Bg 1424  
19 Bg 1035 -74 Bg 1109  
20 Bg 606 68 Bg 538  
21 Bg 97 -143 Bg 240  
22 Bu 3045 34 Bu 3011  
23 Bu 2942 16 Bu 2926  
24 Bu 1735 17 Bu 1718  
25 Bu 1410 -11 Bu 1421  
26 Bu 1341 -12 Bu 1353  
27 Bu 1096 -15 Bu 1111  
28 Bu 878 -49 Bu 927  
29 Bu 527 -7 Bu 534  
30 Bu 231 -19 Bu 250  
The calculated vibrational frequencies were scaled by 0.9668

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.