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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 3072 54 Ag 3018  
2 Ag 2960 30 Ag 2930  
3 Ag 1708 -11 Ag 1719  
4 Ag 1444 20 Ag 1424  
5 Ag 1384 18 Ag 1366  
6 Ag 1221 -53 Ag 1274  
7 Ag 992 -12 Ag 1004  
8 Ag 652 -33 Ag 685  
9 Ag 527 -87 Ag 614  
10 Ag 372 3 Ag 369  
11 Au 3018 28 Au 2990  
12 Au 1465 44 Au 1421  
13 Au 968 -143 Au 1111  
14 Au 377 38 Au 339  
15 Au 135        
16 Au 66 18 Au 48  
17 Bg 3018 40 Bg 2978  
18 Bg 1471 47 Bg 1424  
19 Bg 1069 -40 Bg 1109  
20 Bg 656 118 Bg 538  
21 Bg 105 -135 Bg 240  
22 Bu 3072 61 Bu 3011  
23 Bu 2960 34 Bu 2926  
24 Bu 1703 -15 Bu 1718  
25 Bu 1447 26 Bu 1421  
26 Bu 1383 30 Bu 1353  
27 Bu 1112 1 Bu 1111  
28 Bu 893 -34 Bu 927  
29 Bu 509 -25 Bu 534  
30 Bu 254 4 Bu 250  
The calculated vibrational frequencies were scaled by 0.9567

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.