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

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

LSDA/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3076 58 Ag 3018  
2 A 3012 82 Ag 2930  
3 A 2932 1213 Ag 1719  
4 A 1671 247 Ag 1424  
5 A 1407 41 Ag 1366  
6 A 1387 113 Ag 1274  
7 A 1350 346 Ag 1004  
8 A 1274 589 Ag 685  
9 A 979 365 Ag 614  
10 A 927 558 Ag 369  
11 A 692 -2298 Au 2990  
12 A 526 -895 Au 1421  
13 A 367 -744 Au 1111  
14 A 337 -2 Au 339  
15 A 90        
16 A 51 3 Au 48  
17 B 3077 99 Bg 2978  
18 B 3012 1588 Bg 1424  
19 B 2931 1822 Bg 1109  
20 B 1676 1138 Bg 538  
21 B 1406 1166 Bg 240  
22 B 1393 -1618 Bu 3011  
23 B 1342 -1584 Bu 2926  
24 B 1128 -590 Bu 1718  
25 B 1033 -388 Bu 1421  
26 B 927 -426 Bu 1353  
27 B 614 -497 Bu 1111  
28 B 520 -407 Bu 927  
29 B 249 -285 Bu 534  
30 B 67 -183 Bu 250  
The calculated vibrational frequencies were scaled by 0.9797

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.