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

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

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3093 75 Ag 3018  
2 A 3075 145 Ag 2930  
3 A 2924 1205 Ag 1719  
4 A 1613 189 Ag 1424  
5 A 1449 83 Ag 1366  
6 A 1422 148 Ag 1274  
7 A 1291 287 Ag 1004  
8 A 1119 434 Ag 685  
9 A 911 297 Ag 614  
10 A 902 533 Ag 369  
11 A 626 -2364 Au 2990  
12 A 484 -937 Au 1421  
13 A 285 -826 Au 1111  
14 A 261 -78 Au 339  
15 A 173        
16 A 69 21 Au 48  
17 B 3094 116 Bg 2978  
18 B 3075 1651 Bg 1424  
19 B 2925 1816 Bg 1109  
20 B 1625 1087 Bg 538  
21 B 1450 1210 Bg 240  
22 B 1420 -1591 Bu 3011  
23 B 1288 -1638 Bu 2926  
24 B 1023 -695 Bu 1718  
25 B 971 -450 Bu 1421  
26 B 880 -473 Bu 1353  
27 B 546 -565 Bu 1111  
28 B 469 -458 Bu 927  
29 B 155 -379 Bu 534  
30 B 153 -97 Bu 250  
The calculated vibrational frequencies were scaled by 0.8955

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.