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

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

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3123 105 Ag 3018  
2 Ag 2954 24 Ag 2930  
3 Ag 1649 -70 Ag 1719  
4 Ag 1461 37 Ag 1424  
5 Ag 1356 -10 Ag 1366  
6 Ag 1159 -115 Ag 1274  
7 Ag 950 -54 Ag 1004  
8 Ag 620 -65 Ag 685  
9 Ag 465 -149 Ag 614  
10 Ag 298 -71 Ag 369  
11 Au 3099 109 Au 2990  
12 Au 1462 41 Au 1421  
13 Au 932 -179 Au 1111  
14 Au 304 -35 Au 339  
15 Au 110        
16 Au 45 -3 Au 48  
17 Bg 3099 121 Bg 2978  
18 Bg 1464 40 Bg 1424  
19 Bg 990 -119 Bg 1109  
20 Bg 551 13 Bg 538  
21 Bg 101 -139 Bg 240  
22 Bu 3123 112 Bu 3011  
23 Bu 2954 28 Bu 2926  
24 Bu 1647 -71 Bu 1718  
25 Bu 1462 41 Bu 1421  
26 Bu 1355 2 Bu 1353  
27 Bu 1039 -72 Bu 1111  
28 Bu 870 -57 Bu 927  
29 Bu 460 -74 Bu 534  
30 Bu 176 -74 Bu 250  
The calculated vibrational frequencies were scaled by 0.883

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.