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

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

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3077 59 Ag 3018  
2 Ag 2960 30 Ag 2930  
3 Ag 1611 -108 Ag 1719  
4 Ag 1449 25 Ag 1424  
5 Ag 1387 21 Ag 1366  
6 Ag 1234 -40 Ag 1274  
7 Ag 997 -7 Ag 1004  
8 Ag 655 -30 Ag 685  
9 Ag 507 -107 Ag 614  
10 Ag 358 -11 Ag 369  
11 Au 3016 26 Au 2990  
12 Au 1455 34 Au 1421  
13 Au 963 -148 Au 1111  
14 Au 343 4 Au 339  
15 Au 106        
16 Au 57 9 Au 48  
17 Bg 3016 38 Bg 2978  
18 Bg 1460 36 Bg 1424  
19 Bg 1051 -58 Bg 1109  
20 Bg 614 76 Bg 538  
21 Bg 96 -144 Bg 240  
22 Bu 3078 67 Bu 3011  
23 Bu 2960 34 Bu 2926  
24 Bu 1614 -104 Bu 1718  
25 Bu 1453 32 Bu 1421  
26 Bu 1386 33 Bu 1353  
27 Bu 1121 10 Bu 1111  
28 Bu 899 -28 Bu 927  
29 Bu 526 -8 Bu 534  
30 Bu 237 -13 Bu 250  
The calculated vibrational frequencies were scaled by 0.9924

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.