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

Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

B3LYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 1404 21 Ag 1383  
2 Ag 805 -2 Ag 807  
3 Ag 287 22 Ag 265  
4 Au 91 9 Au 82  
5 B1u 1278 17 B1u 1261  
6 B1u 726 -29 B1u 755  
7 B2g 654 -3 B2g 657  
8 B2u 1785 28 B2u 1757  
9 B2u 220 -45 B2u 265  
10 B3g 1759 41 B3g 1718  
11 B3g 480 0 B3g 480  
12 B3u 416 -9 B3u 425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.9603

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.