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

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

HF/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3027 9 Ag 3018  
2 Ag 2921 -9 Ag 2930  
3 Ag 1709 -10 Ag 1719  
4 Ag 1445 21 Ag 1424  
5 Ag 1412 46 Ag 1366  
6 Ag 1301 27 Ag 1274  
7 Ag 1024 20 Ag 1004  
8 Ag 680 -5 Ag 685  
9 Ag 521 -93 Ag 614  
10 Ag 345 -24 Ag 369  
11 Au 2998 8 Au 2990  
12 Au 1447 26 Au 1421  
13 Au 1002 -109 Au 1111  
14 Au 361 22 Au 339  
15 Au 107        
16 Au 51 3 Au 48  
17 Bg 2997 19 Bg 2978  
18 Bg 1449 25 Bg 1424  
19 Bg 1086 -23 Bg 1109  
20 Bg 620 82 Bg 538  
21 Bg 103 -137 Bg 240  
22 Bu 3028 17 Bu 3011  
23 Bu 2921 -5 Bu 2926  
24 Bu 1674 -44 Bu 1718  
25 Bu 1446 25 Bu 1421  
26 Bu 1408 55 Bu 1353  
27 Bu 1131 20 Bu 1111  
28 Bu 924 -3 Bu 927  
29 Bu 522 -12 Bu 534  
30 Bu 227 -23 Bu 250  
The calculated vibrational frequencies were scaled by 0.9014

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.