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

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

BLYP/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3060 42 Ag 3018  
2 Ag 2957 27 Ag 2930  
3 Ag 1689 -30 Ag 1719  
4 Ag 1416 -8 Ag 1424  
5 Ag 1343 -23 Ag 1366  
6 Ag 1206 -68 Ag 1274  
7 Ag 973 -31 Ag 1004  
8 Ag 644 -41 Ag 685  
9 Ag 495 -119 Ag 614  
10 Ag 347 -22 Ag 369  
11 Au 3005 15 Au 2990  
12 Au 1416 -5 Au 1421  
13 Au 923 -188 Au 1111  
14 Au 331 -8 Au 339  
15 Au 100        
16 Au 43 -5 Au 48  
17 Bg 3005 27 Bg 2978  
18 Bg 1421 -3 Bg 1424  
19 Bg 1029 -80 Bg 1109  
20 Bg 603 65 Bg 538  
21 Bg 91 -149 Bg 240  
22 Bu 3060 49 Bu 3011  
23 Bu 2957 31 Bu 2926  
24 Bu 1697 -21 Bu 1718  
25 Bu 1418 -3 Bu 1421  
26 Bu 1340 -13 Bu 1353  
27 Bu 1091 -20 Bu 1111  
28 Bu 866 -61 Bu 927  
29 Bu 526 -8 Bu 534  
30 Bu 231 -19 Bu 250  
The calculated vibrational frequencies were scaled by 0.9961

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.