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

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

CID/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3025 7 Ag 3018  
2 Ag 2939 9 Ag 2930  
3 Ag 1716 -3 Ag 1719  
4 Ag 1472 48 Ag 1424  
5 Ag 1409 43 Ag 1366  
6 Ag 1226 -48 Ag 1274  
7 Ag 1004 -0 Ag 1004  
8 Ag 646 -39 Ag 685  
9 Ag 530 -84 Ag 614  
10 Ag 360 -9 Ag 369  
11 Au 2994 4 Au 2990  
12 Au 1485 64 Au 1421  
13 Au 998 -113 Au 1111  
14 Au 378 39 Au 339  
15 Au 119        
16 Au 73 25 Au 48  
17 Bg 2994 16 Bg 2978  
18 Bg 1488 64 Bg 1424  
19 Bg 1088 -21 Bg 1109  
20 Bg 651 113 Bg 538  
21 Bg 101 -139 Bg 240  
22 Bu 3026 15 Bu 3011  
23 Bu 2937 11 Bu 2926  
24 Bu 1700 -18 Bu 1718  
25 Bu 1474 53 Bu 1421  
26 Bu 1409 56 Bu 1353  
27 Bu 1118 7 Bu 1111  
28 Bu 885 -42 Bu 927  
29 Bu 518 -16 Bu 534  
30 Bu 239 -11 Bu 250  
The calculated vibrational frequencies were scaled by 0.9316

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.