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

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

B3LYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3069 51 Ag 3018  
2 Ag 2955 25 Ag 2930  
3 Ag 1747 28 Ag 1719  
4 Ag 1381 -43 Ag 1424  
5 Ag 1337 -29 Ag 1366  
6 Ag 1244 -30 Ag 1274  
7 Ag 973 -31 Ag 1004  
8 Ag 669 -16 Ag 685  
9 Ag 509 -105 Ag 614  
10 Ag 352 -17 Ag 369  
11 Au 3019 29 Au 2990  
12 Au 1385 -36 Au 1421  
13 Au 918 -193 Au 1111  
14 Au 342 3 Au 339  
15 Au 114        
16 Au 52 4 Au 48  
17 Bg 3019 41 Bg 2978  
18 Bg 1390 -34 Bg 1424  
19 Bg 1030 -79 Bg 1109  
20 Bg 609 71 Bg 538  
21 Bg 104 -136 Bg 240  
22 Bu 3069 58 Bu 3011  
23 Bu 2955 29 Bu 2926  
24 Bu 1745 27 Bu 1718  
25 Bu 1381 -40 Bu 1421  
26 Bu 1325 -28 Bu 1353  
27 Bu 1096 -15 Bu 1111  
28 Bu 883 -44 Bu 927  
29 Bu 524 -10 Bu 534  
30 Bu 234 -16 Bu 250  
The calculated vibrational frequencies were scaled by 0.97

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.