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

Compare vibrational frequencies in CCCBDB for H2SO4 (Sulfuric acid)

LSDA/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3597 34 A 3563  
2 A 1116 -100 A 1216  
3 A 1079 -56 A 1136  
4 A 750 -82 A 831  
5 A 467 -82 A 548  
6 A 387 -35 A 422  
7 A 311 -68 A 379  
8 A 206 -18 A 224  
9 B 3592 26 B 3567  
10 B 1357 -95 B 1452  
11 B 1093 -64 B 1157  
12 B 813 -69 B 882  
13 B 481 -77 B 558  
14 B 425 -81 B 506  
15 B 306 19 B 288  
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.