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

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

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3003 -15 Ag 3018  
2 Ag 2917 -13 Ag 2930  
3 Ag 1778 59 Ag 1719  
4 Ag 1468 44 Ag 1424  
5 Ag 1423 57 Ag 1366  
6 Ag 1233 -41 Ag 1274  
7 Ag 1017 13 Ag 1004  
8 Ag 650 -35 Ag 685  
9 Ag 535 -79 Ag 614  
10 Ag 363 -6 Ag 369  
11 Au 2967 -23 Au 2990  
12 Au 1485 64 Au 1421  
13 Au 1007 -104 Au 1111  
14 Au 387 48 Au 339  
15 Au 118        
16 Au 71 23 Au 48  
17 Bg 2967 -11 Bg 2978  
18 Bg 1489 65 Bg 1424  
19 Bg 1102 -7 Bg 1109  
20 Bg 663 125 Bg 538  
21 Bg 100 -140 Bg 240  
22 Bu 3003 -8 Bu 3011  
23 Bu 2917 -9 Bu 2926  
24 Bu 1757 39 Bu 1718  
25 Bu 1470 49 Bu 1421  
26 Bu 1422 69 Bu 1353  
27 Bu 1127 16 Bu 1111  
28 Bu 890 -37 Bu 927  
29 Bu 524 -10 Bu 534  
30 Bu 245 -5 Bu 250  
The calculated vibrational frequencies were scaled by 0.9056

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.