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

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

BLYP/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3072 54 Ag 3018  
2 Ag 2961 31 Ag 2930  
3 Ag 1678 -41 Ag 1719  
4 Ag 1415 -9 Ag 1424  
5 Ag 1346 -20 Ag 1366  
6 Ag 1212 -62 Ag 1274  
7 Ag 975 -29 Ag 1004  
8 Ag 649 -36 Ag 685  
9 Ag 492 -122 Ag 614  
10 Ag 348 -21 Ag 369  
11 Au 3014 24 Au 2990  
12 Au 1417 -4 Au 1421  
13 Au 923 -188 Au 1111  
14 Au 333 -6 Au 339  
15 Au 106        
16 Au 47 -1 Au 48  
17 Bg 3015 37 Bg 2978  
18 Bg 1422 -2 Bg 1424  
19 Bg 1023 -86 Bg 1109  
20 Bg 595 57 Bg 538  
21 Bg 106 -134 Bg 240  
22 Bu 3072 61 Bu 3011  
23 Bu 2961 35 Bu 2926  
24 Bu 1685 -33 Bu 1718  
25 Bu 1417 -4 Bu 1421  
26 Bu 1342 -11 Bu 1353  
27 Bu 1091 -20 Bu 1111  
28 Bu 874 -53 Bu 927  
29 Bu 525 -9 Bu 534  
30 Bu 230 -20 Bu 250  
The calculated vibrational frequencies were scaled by 0.9947

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.