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

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

QCISD/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3051 33 Ag 3018  
2 Ag 2941 11 Ag 2930  
3 Ag 1722 3 Ag 1719  
4 Ag 1431 7 Ag 1424  
5 Ag 1370 4 Ag 1366  
6 Ag 1268 -6 Ag 1274  
7 Ag 984 -20 Ag 1004  
8 Ag 670 -15 Ag 685  
9 Ag 507 -107 Ag 614  
10 Ag 346 -23 Ag 369  
11 Au 3015 25 Au 2990  
12 Au 1434 13 Au 1421  
13 Au 940 -171 Au 1111  
14 Au 331 -8 Au 339  
15 Au 114        
16 Au 54 6 Au 48  
17 Bg 3015 37 Bg 2978  
18 Bg 1436 12 Bg 1424  
19 Bg 1029 -80 Bg 1109  
20 Bg 587 49 Bg 538  
21 Bg 113 -127 Bg 240  
22 Bu 3051 40 Bu 3011  
23 Bu 2941 15 Bu 2926  
24 Bu 1702 -16 Bu 1718  
25 Bu 1431 10 Bu 1421  
26 Bu 1361 8 Bu 1353  
27 Bu 1103 -8 Bu 1111  
28 Bu 889 -38 Bu 927  
29 Bu 514 -20 Bu 534  
30 Bu 228 -22 Bu 250  
The calculated vibrational frequencies were scaled by 0.9414

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.