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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 3071 53 Ag 3018  
2 Ag 2948 18 Ag 2930  
3 Ag 1680 -39 Ag 1719  
4 Ag 1428 4 Ag 1424  
5 Ag 1378 12 Ag 1366  
6 Ag 1275 1 Ag 1274  
7 Ag 994 -10 Ag 1004  
8 Ag 680 -5 Ag 685  
9 Ag 520 -94 Ag 614  
10 Ag 346 -23 Ag 369  
11 Au 3018 28 Au 2990  
12 Au 1430 9 Au 1421  
13 Au 954 -157 Au 1111  
14 Au 347 8 Au 339  
15 Au 85        
16 Au 36 -12 Au 48  
17 Bg 3018 40 Bg 2978  
18 Bg 1434 10 Bg 1424  
19 Bg 1046 -63 Bg 1109  
20 Bg 611 73 Bg 538  
21 Bg 55 -185 Bg 240  
22 Bu 3071 60 Bu 3011  
23 Bu 2947 21 Bu 2926  
24 Bu 1675 -43 Bu 1718  
25 Bu 1431 10 Bu 1421  
26 Bu 1375 22 Bu 1353  
27 Bu 1125 14 Bu 1111  
28 Bu 914 -13 Bu 927  
29 Bu 523 -11 Bu 534  
30 Bu 223 -27 Bu 250  
The calculated vibrational frequencies were scaled by 0.9537

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.