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

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

CCD/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3067 49 Ag 3018  
2 Ag 2953 23 Ag 2930  
3 Ag 1783 64 Ag 1719  
4 Ag 1400 -24 Ag 1424  
5 Ag 1360 -6 Ag 1366  
6 Ag 1270 -4 Ag 1274  
7 Ag 981 -23 Ag 1004  
8 Ag 683 -2 Ag 685  
9 Ag 520 -94 Ag 614  
10 Ag 352 -17 Ag 369  
11 Au 3034 44 Au 2990  
12 Au 1405 -16 Au 1421  
13 Au 931 -180 Au 1111  
14 Au 345 6 Au 339  
15 Au 128        
16 Au 64 16 Au 48  
17 Bg 3033 55 Bg 2978  
18 Bg 1409 -15 Bg 1424  
19 Bg 1034 -75 Bg 1109  
20 Bg 604 66 Bg 538  
21 Bg 126 -114 Bg 240  
22 Bu 3067 56 Bu 3011  
23 Bu 2953 27 Bu 2926  
24 Bu 1773 55 Bu 1718  
25 Bu 1399 -22 Bu 1421  
26 Bu 1340 -13 Bu 1353  
27 Bu 1101 -10 Bu 1111  
28 Bu 896 -31 Bu 927  
29 Bu 522 -12 Bu 534  
30 Bu 231 -19 Bu 250  
The calculated vibrational frequencies were scaled by 0.9567

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.