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

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

B3PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3076 58 Ag 3018  
2 Ag 2953 23 Ag 2930  
3 Ag 1755 36 Ag 1719  
4 Ag 1370 -54 Ag 1424  
5 Ag 1331 -35 Ag 1366  
6 Ag 1242 -32 Ag 1274  
7 Ag 966 -38 Ag 1004  
8 Ag 673 -12 Ag 685  
9 Ag 509 -105 Ag 614  
10 Ag 349 -20 Ag 369  
11 Au 3028 38 Au 2990  
12 Au 1375 -46 Au 1421  
13 Au 906 -205 Au 1111  
14 Au 340 1 Au 339  
15 Au 109        
16 Au 49 1 Au 48  
17 Bg 3028 50 Bg 2978  
18 Bg 1380 -44 Bg 1424  
19 Bg 1021 -88 Bg 1109  
20 Bg 604 66 Bg 538  
21 Bg 98 -142 Bg 240  
22 Bu 3077 66 Bu 3011  
23 Bu 2953 27 Bu 2926  
24 Bu 1753 35 Bu 1718  
25 Bu 1371 -50 Bu 1421  
26 Bu 1313 -40 Bu 1353  
27 Bu 1092 -19 Bu 1111  
28 Bu 883 -44 Bu 927  
29 Bu 520 -14 Bu 534  
30 Bu 230 -20 Bu 250  
The calculated vibrational frequencies were scaled by 0.965

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.