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

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

B1B95/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3070 52 Ag 3018  
2 Ag 2951 21 Ag 2930  
3 Ag 1771 52 Ag 1719  
4 Ag 1398 -26 Ag 1424  
5 Ag 1346 -20 Ag 1366  
6 Ag 1249 -25 Ag 1274  
7 Ag 968 -36 Ag 1004  
8 Ag 671 -14 Ag 685  
9 Ag 507 -107 Ag 614  
10 Ag 343 -26 Ag 369  
11 Au 3021 31 Au 2990  
12 Au 1401 -20 Au 1421  
13 Au 910 -201 Au 1111  
14 Au 331 -8 Au 339  
15 Au 119        
16 Au 59 11 Au 48  
17 Bg 3021 43 Bg 2978  
18 Bg 1406 -18 Bg 1424  
19 Bg 1019 -90 Bg 1109  
20 Bg 593 55 Bg 538  
21 Bg 113 -127 Bg 240  
22 Bu 3071 60 Bu 3011  
23 Bu 2950 24 Bu 2926  
24 Bu 1769 51 Bu 1718  
25 Bu 1398 -23 Bu 1421  
26 Bu 1330 -23 Bu 1353  
27 Bu 1093 -18 Bu 1111  
28 Bu 883 -44 Bu 927  
29 Bu 512 -22 Bu 534  
30 Bu 223 -27 Bu 250  
The calculated vibrational frequencies were scaled by 0.9548

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.