return to home page

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

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

B1B95/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3053 35 Ag 3018  
2 Ag 2941 11 Ag 2930  
3 Ag 1750 31 Ag 1719  
4 Ag 1389 -35 Ag 1424  
5 Ag 1336 -30 Ag 1366  
6 Ag 1242 -32 Ag 1274  
7 Ag 965 -39 Ag 1004  
8 Ag 669 -16 Ag 685  
9 Ag 504 -110 Ag 614  
10 Ag 335 -34 Ag 369  
11 Au 3002 12 Au 2990  
12 Au 1389 -32 Au 1421  
13 Au 909 -202 Au 1111  
14 Au 333 -6 Au 339  
15 Au 107        
16 Au 52 4 Au 48  
17 Bg 3002 24 Bg 2978  
18 Bg 1394 -30 Bg 1424  
19 Bg 1024 -85 Bg 1109  
20 Bg 593 55 Bg 538  
21 Bg 100 -140 Bg 240  
22 Bu 3054 43 Bu 3011  
23 Bu 2941 15 Bu 2926  
24 Bu 1751 33 Bu 1718  
25 Bu 1390 -31 Bu 1421  
26 Bu 1323 -30 Bu 1353  
27 Bu 1092 -19 Bu 1111  
28 Bu 877 -50 Bu 927  
29 Bu 516 -18 Bu 534  
30 Bu 216 -34 Bu 250  
The calculated vibrational frequencies were scaled by 0.9571

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.