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

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

B3LYP/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3055 37 Ag 3018  
2 Ag 2945 15 Ag 2930  
3 Ag 1724 5 Ag 1719  
4 Ag 1408 -16 Ag 1424  
5 Ag 1351 -15 Ag 1366  
6 Ag 1235 -39 Ag 1274  
7 Ag 979 -25 Ag 1004  
8 Ag 662 -23 Ag 685  
9 Ag 501 -113 Ag 614  
10 Ag 349 -20 Ag 369  
11 Au 3004 14 Au 2990  
12 Au 1411 -10 Au 1421  
13 Au 927 -184 Au 1111  
14 Au 339 -0 Au 339  
15 Au 108        
16 Au 47 -1 Au 48  
17 Bg 3004 26 Bg 2978  
18 Bg 1416 -8 Bg 1424  
19 Bg 1028 -81 Bg 1109  
20 Bg 597 59 Bg 538  
21 Bg 107 -133 Bg 240  
22 Bu 3056 45 Bu 3011  
23 Bu 2945 19 Bu 2926  
24 Bu 1723 5 Bu 1718  
25 Bu 1409 -12 Bu 1421  
26 Bu 1344 -9 Bu 1353  
27 Bu 1094 -17 Bu 1111  
28 Bu 883 -44 Bu 927  
29 Bu 525 -9 Bu 534  
30 Bu 230 -20 Bu 250  
The calculated vibrational frequencies were scaled by 0.9642

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.