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

Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

LSDA/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 1442 59 Ag 1383  
2 Ag 819 12 Ag 807  
3 Ag 305 40 Ag 265  
4 Au 102 20 Au 82  
5 B1u 1323 62 B1u 1261  
6 B1u 735 -21 B1u 755  
7 B2g 659 2 B2g 657  
8 B2u 1870 113 B2u 1757  
9 B2u 217 -48 B2u 265  
10 B3g 1842 124 B3g 1718  
11 B3g 495 15 B3g 480  
12 B3u 409 -16 B3u 425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.9813

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.