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

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

LSDA/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3071 53 Ag 3018  
2 A 3009 79 Ag 2930  
3 A 2940 1221 Ag 1719  
4 A 1755 331 Ag 1424  
5 A 1361 -5 Ag 1366  
6 A 1343 69 Ag 1274  
7 A 1318 314 Ag 1004  
8 A 1230 545 Ag 685  
9 A 953 339 Ag 614  
10 A 878 509 Ag 369  
11 A 683 -2307 Au 2990  
12 A 514 -907 Au 1421  
13 A 358 -753 Au 1111  
14 A 323 -16 Au 339  
15 A 98        
16 A 43 -5 Au 48  
17 B 3072 94 Bg 2978  
18 B 3009 1585 Bg 1424  
19 B 2940 1831 Bg 1109  
20 B 1763 1225 Bg 538  
21 B 1361 1121 Bg 240  
22 B 1352 -1659 Bu 3011  
23 B 1291 -1635 Bu 2926  
24 B 1097 -621 Bu 1718  
25 B 1008 -413 Bu 1421  
26 B 890 -463 Bu 1353  
27 B 596 -515 Bu 1111  
28 B 516 -411 Bu 927  
29 B 243 -291 Bu 534  
30 B 79 -171 Bu 250  
The calculated vibrational frequencies were scaled by 0.9877

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.