return to home page

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

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

CISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3046 28 Ag 3018  
2 Ag 2959 29 Ag 2930  
3 Ag 1722 3 Ag 1719  
4 Ag 1483 59 Ag 1424  
5 Ag 1419 53 Ag 1366  
6 Ag 1231 -43 Ag 1274  
7 Ag 1009 5 Ag 1004  
8 Ag 648 -37 Ag 685  
9 Ag 532 -82 Ag 614  
10 Ag 362 -7 Ag 369  
11 Au 3014 24 Au 2990  
12 Au 1496 75 Au 1421  
13 Au 1004 -107 Au 1111  
14 Au 380 41 Au 339  
15 Au 120        
16 Au 73 25 Au 48  
17 Bg 3014 36 Bg 2978  
18 Bg 1499 75 Bg 1424  
19 Bg 1095 -14 Bg 1109  
20 Bg 655 117 Bg 538  
21 Bg 100 -140 Bg 240  
22 Bu 3046 35 Bu 3011  
23 Bu 2958 32 Bu 2926  
24 Bu 1705 -13 Bu 1718  
25 Bu 1484 63 Bu 1421  
26 Bu 1419 66 Bu 1353  
27 Bu 1125 14 Bu 1111  
28 Bu 889 -38 Bu 927  
29 Bu 521 -13 Bu 534  
30 Bu 240 -10 Bu 250  
The calculated vibrational frequencies were scaled by 0.939

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.