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

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

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3063 45 Ag 3018  
2 Ag 2954 24 Ag 2930  
3 Ag 1691 -28 Ag 1719  
4 Ag 1445 21 Ag 1424  
5 Ag 1382 16 Ag 1366  
6 Ag 1213 -61 Ag 1274  
7 Ag 987 -17 Ag 1004  
8 Ag 648 -37 Ag 685  
9 Ag 523 -91 Ag 614  
10 Ag 362 -7 Ag 369  
11 Au 3011 21 Au 2990  
12 Au 1461 40 Au 1421  
13 Au 967 -144 Au 1111  
14 Au 376 37 Au 339  
15 Au 116        
16 Au 35 -13 Au 48  
17 Bg 3012 34 Bg 2978  
18 Bg 1467 43 Bg 1424  
19 Bg 1068 -41 Bg 1109  
20 Bg 655 117 Bg 538  
21 Bg 59 -181 Bg 240  
22 Bu 3063 52 Bu 3011  
23 Bu 2954 28 Bu 2926  
24 Bu 1686 -32 Bu 1718  
25 Bu 1448 27 Bu 1421  
26 Bu 1381 28 Bu 1353  
27 Bu 1110 -1 Bu 1111  
28 Bu 885 -42 Bu 927  
29 Bu 514 -20 Bu 534  
30 Bu 241 -9 Bu 250  
The calculated vibrational frequencies were scaled by 0.9612

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.