return to home page

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

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

LSDA/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3089 71 Ag 3018  
2 Ag 2949 19 Ag 2930  
3 Ag 1740 21 Ag 1719  
4 Ag 1331 -93 Ag 1424  
5 Ag 1323 -43 Ag 1366  
6 Ag 1224 -50 Ag 1274  
7 Ag 945 -59 Ag 1004  
8 Ag 692 7 Ag 685  
9 Ag 509 -105 Ag 614  
10 Ag 349 -20 Ag 369  
11 Au 3020 30 Au 2990  
12 Au 1324 -97 Au 1421  
13 Au 860 -251 Au 1111  
14 Au 327 -12 Au 339  
15 Au 101        
16 Au 34 -14 Au 48  
17 Bg 3020 42 Bg 2978  
18 Bg 1332 -92 Bg 1424  
19 Bg 994 -115 Bg 1109  
20 Bg 587 49 Bg 538  
21 Bg 84 -156 Bg 240  
22 Bu 3089 78 Bu 3011  
23 Bu 2949 23 Bu 2926  
24 Bu 1746 28 Bu 1718  
25 Bu 1327 -94 Bu 1421  
26 Bu 1278 -75 Bu 1353  
27 Bu 1098 -13 Bu 1111  
28 Bu 884 -43 Bu 927  
29 Bu 515 -19 Bu 534  
30 Bu 230 -20 Bu 250  
The calculated vibrational frequencies were scaled by 0.9887

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.