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

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

CCD/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3057 39 Ag 3018  
2 Ag 2945 15 Ag 2930  
3 Ag 1738 19 Ag 1719  
4 Ag 1428 4 Ag 1424  
5 Ag 1374 8 Ag 1366  
6 Ag 1270 -4 Ag 1274  
7 Ag 991 -13 Ag 1004  
8 Ag 678 -7 Ag 685  
9 Ag 511 -103 Ag 614  
10 Ag 349 -20 Ag 369  
11 Au 3020 30 Au 2990  
12 Au 1424 3 Au 1421  
13 Au 940 -171 Au 1111  
14 Au 337 -2 Au 339  
15 Au 112        
16 Au 40 -8 Au 48  
17 Bg 3020 42 Bg 2978  
18 Bg 1427 3 Bg 1424  
19 Bg 1026 -83 Bg 1109  
20 Bg 584 46 Bg 538  
21 Bg 111 -129 Bg 240  
22 Bu 3057 46 Bu 3011  
23 Bu 2945 19 Bu 2926  
24 Bu 1728 10 Bu 1718  
25 Bu 1428 7 Bu 1421  
26 Bu 1364 11 Bu 1353  
27 Bu 1106 -5 Bu 1111  
28 Bu 899 -28 Bu 927  
29 Bu 523 -11 Bu 534  
30 Bu 228 -22 Bu 250  
The calculated vibrational frequencies were scaled by 0.9423

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.