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

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

B1B95/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3066 48 Ag 3018  
2 Ag 2954 24 Ag 2930  
3 Ag 1705 -14 Ag 1719  
4 Ag 1442 18 Ag 1424  
5 Ag 1382 16 Ag 1366  
6 Ag 1219 -55 Ag 1274  
7 Ag 990 -14 Ag 1004  
8 Ag 651 -34 Ag 685  
9 Ag 526 -88 Ag 614  
10 Ag 371 2 Ag 369  
11 Au 3012 22 Au 2990  
12 Au 1462 41 Au 1421  
13 Au 967 -144 Au 1111  
14 Au 377 38 Au 339  
15 Au 135        
16 Au 66 18 Au 48  
17 Bg 3012 34 Bg 2978  
18 Bg 1468 44 Bg 1424  
19 Bg 1067 -42 Bg 1109  
20 Bg 655 117 Bg 538  
21 Bg 105 -135 Bg 240  
22 Bu 3066 55 Bu 3011  
23 Bu 2954 28 Bu 2926  
24 Bu 1700 -18 Bu 1718  
25 Bu 1444 23 Bu 1421  
26 Bu 1381 28 Bu 1353  
27 Bu 1110 -1 Bu 1111  
28 Bu 891 -36 Bu 927  
29 Bu 508 -26 Bu 534  
30 Bu 253 3 Bu 250  
The calculated vibrational frequencies were scaled by 0.9549

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.