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

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

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3074 56 Ag 3018  
2 Ag 2914 -16 Ag 2930  
3 Ag 1727 8 Ag 1719  
4 Ag 1471 47 Ag 1424  
5 Ag 1390 24 Ag 1366  
6 Ag 1212 -62 Ag 1274  
7 Ag 977 -27 Ag 1004  
8 Ag 646 -39 Ag 685  
9 Ag 481 -133 Ag 614  
10 Ag 299 -70 Ag 369  
11 Au 3059 69 Au 2990  
12 Au 1470 49 Au 1421  
13 Au 962 -149 Au 1111  
14 Au 320 -19 Au 339  
15 Au 96        
16 Au 46 -2 Au 48  
17 Bg 3059 81 Bg 2978  
18 Bg 1471 47 Bg 1424  
19 Bg 1019 -90 Bg 1109  
20 Bg 565 27 Bg 538  
21 Bg 92 -148 Bg 240  
22 Bu 3074 63 Bu 3011  
23 Bu 2914 -12 Bu 2926  
24 Bu 1708 -10 Bu 1718  
25 Bu 1471 50 Bu 1421  
26 Bu 1387 34 Bu 1353  
27 Bu 1056 -55 Bu 1111  
28 Bu 895 -32 Bu 927  
29 Bu 468 -66 Bu 534  
30 Bu 180 -70 Bu 250  
The calculated vibrational frequencies were scaled by 0.8165

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.