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

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

LSDA/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3076 58 Ag 3018  
2 A 3013 83 Ag 2930  
3 A 2938 1219 Ag 1719  
4 A 1762 338 Ag 1424  
5 A 1356 -10 Ag 1366  
6 A 1335 61 Ag 1274  
7 A 1310 306 Ag 1004  
8 A 1225 540 Ag 685  
9 A 946 332 Ag 614  
10 A 869 500 Ag 369  
11 A 682 -2308 Au 2990  
12 A 514 -907 Au 1421  
13 A 354 -757 Au 1111  
14 A 319 -20 Au 339  
15 A 100        
16 A 48 0 Au 48  
17 B 3076 98 Bg 2978  
18 B 3013 1589 Bg 1424  
19 B 2938 1829 Bg 1109  
20 B 1772 1234 Bg 538  
21 B 1354 1114 Bg 240  
22 B 1343 -1668 Bu 3011  
23 B 1278 -1648 Bu 2926  
24 B 1089 -629 Bu 1718  
25 B 1004 -417 Bu 1421  
26 B 884 -469 Bu 1353  
27 B 591 -520 Bu 1111  
28 B 504 -423 Bu 927  
29 B 241 -293 Bu 534  
30 B 85 -165 Bu 250  
The calculated vibrational frequencies were scaled by 0.984

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.