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

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

BLYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3082 64 Ag 3018  
2 A 3027 97 Ag 2930  
3 A 2953 1234 Ag 1719  
4 A 1634 210 Ag 1424  
5 A 1490 124 Ag 1366  
6 A 1472 198 Ag 1274  
7 A 1381 377 Ag 1004  
8 A 1168 483 Ag 685  
9 A 989 375 Ag 614  
10 A 964 595 Ag 369  
11 A 615 -2375 Au 2990  
12 A 521 -900 Au 1421  
13 A 383 -728 Au 1111  
14 A 362 23 Au 339  
15 A 104        
16 A 57 9 Au 48  
17 B 3082 104 Bg 2978  
18 B 3026 1602 Bg 1424  
19 B 2952 1843 Bg 1109  
20 B 1643 1105 Bg 538  
21 B 1490 1250 Bg 240  
22 B 1477 -1534 Bu 3011  
23 B 1381 -1545 Bu 2926  
24 B 1104 -614 Bu 1718  
25 B 1070 -351 Bu 1421  
26 B 882 -471 Bu 1353  
27 B 646 -465 Bu 1111  
28 B 507 -420 Bu 927  
29 B 273 -261 Bu 534  
30 B 58 -192 Bu 250  
The calculated vibrational frequencies were scaled by 0.9935

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.