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

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

LSDA/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3094 76 Ag 3018  
2 A 3029 99 Ag 2930  
3 A 2948 1229 Ag 1719  
4 A 1765 341 Ag 1424  
5 A 1343 -23 Ag 1366  
6 A 1320 46 Ag 1274  
7 A 1309 305 Ag 1004  
8 A 1218 533 Ag 685  
9 A 945 331 Ag 614  
10 A 864 495 Ag 369  
11 A 687 -2303 Au 2990  
12 A 518 -903 Au 1421  
13 A 359 -752 Au 1111  
14 A 322 -17 Au 339  
15 A 100        
16 A 61 13 Au 48  
17 B 3094 116 Bg 2978  
18 B 3029 1605 Bg 1424  
19 B 2948 1839 Bg 1109  
20 B 1770 1232 Bg 538  
21 B 1335 1095 Bg 240  
22 B 1325 -1686 Bu 3011  
23 B 1272 -1654 Bu 2926  
24 B 1091 -627 Bu 1718  
25 B 999 -422 Bu 1421  
26 B 890 -463 Bu 1353  
27 B 593 -518 Bu 1111  
28 B 507 -420 Bu 927  
29 B 247 -287 Bu 534  
30 B 90 -160 Bu 250  
The calculated vibrational frequencies were scaled by 0.989

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.