return to home page

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

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

B3LYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3061 43 Ag 3018  
2 Ag 2961 31 Ag 2930  
3 Ag 1686 -33 Ag 1719  
4 Ag 1459 35 Ag 1424  
5 Ag 1392 26 Ag 1366  
6 Ag 1207 -67 Ag 1274  
7 Ag 989 -15 Ag 1004  
8 Ag 641 -44 Ag 685  
9 Ag 524 -90 Ag 614  
10 Ag 362 -7 Ag 369  
11 Au 3009 19 Au 2990  
12 Au 1475 54 Au 1421  
13 Au 976 -135 Au 1111  
14 Au 375 36 Au 339  
15 Au 116        
16 Au 17 -31 Au 48  
17 Bg 3010 32 Bg 2978  
18 Bg 1481 57 Bg 1424  
19 Bg 1075 -34 Bg 1109  
20 Bg 656 118 Bg 538  
21 Bg 49 -191 Bg 240  
22 Bu 3062 51 Bu 3011  
23 Bu 2961 35 Bu 2926  
24 Bu 1682 -36 Bu 1718  
25 Bu 1462 41 Bu 1421  
26 Bu 1391 38 Bu 1353  
27 Bu 1112 1 Bu 1111  
28 Bu 879 -48 Bu 927  
29 Bu 515 -19 Bu 534  
30 Bu 242 -8 Bu 250  
The calculated vibrational frequencies were scaled by 0.9649

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.