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

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

HSEh1PBE/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3050 32 Ag 3018  
2 Ag 2935 5 Ag 2930  
3 Ag 1758 39 Ag 1719  
4 Ag 1408 -16 Ag 1424  
5 Ag 1352 -14 Ag 1366  
6 Ag 1250 -24 Ag 1274  
7 Ag 974 -30 Ag 1004  
8 Ag 670 -15 Ag 685  
9 Ag 506 -108 Ag 614  
10 Ag 346 -23 Ag 369  
11 Au 3002 12 Au 2990  
12 Au 1410 -11 Au 1421  
13 Au 918 -193 Au 1111  
14 Au 332 -7 Au 339  
15 Au 108        
16 Au 53 5 Au 48  
17 Bg 3002 24 Bg 2978  
18 Bg 1415 -9 Bg 1424  
19 Bg 1025 -84 Bg 1109  
20 Bg 596 58 Bg 538  
21 Bg 103 -137 Bg 240  
22 Bu 3051 40 Bu 3011  
23 Bu 2935 9 Bu 2926  
24 Bu 1755 37 Bu 1718  
25 Bu 1408 -13 Bu 1421  
26 Bu 1341 -12 Bu 1353  
27 Bu 1095 -16 Bu 1111  
28 Bu 886 -41 Bu 927  
29 Bu 516 -18 Bu 534  
30 Bu 226 -24 Bu 250  
The calculated vibrational frequencies were scaled by 0.951

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.