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

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

CISD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3054 36 Ag 3018  
2 Ag 2950 20 Ag 2930  
3 Ag 1805 86 Ag 1719  
4 Ag 1444 20 Ag 1424  
5 Ag 1398 32 Ag 1366  
6 Ag 1292 18 Ag 1274  
7 Ag 1004 -0 Ag 1004  
8 Ag 686 1 Ag 685  
9 Ag 520 -94 Ag 614  
10 Ag 354 -15 Ag 369  
11 Au 3018 28 Au 2990  
12 Au 1445 24 Au 1421  
13 Au 958 -153 Au 1111  
14 Au 346 7 Au 339  
15 Au 122        
16 Au 54 6 Au 48  
17 Bg 3018 40 Bg 2978  
18 Bg 1448 24 Bg 1424  
19 Bg 1055 -54 Bg 1109  
20 Bg 608 70 Bg 538  
21 Bg 123 -117 Bg 240  
22 Bu 3054 43 Bu 3011  
23 Bu 2950 24 Bu 2926  
24 Bu 1787 69 Bu 1718  
25 Bu 1444 23 Bu 1421  
26 Bu 1386 33 Bu 1353  
27 Bu 1120 9 Bu 1111  
28 Bu 909 -18 Bu 927  
29 Bu 528 -6 Bu 534  
30 Bu 233 -17 Bu 250  
The calculated vibrational frequencies were scaled by 0.9258

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.