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

Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 1232 -151 Ag 1383  
2 Ag 768 -39 Ag 807  
3 Ag 388 123 Ag 265  
4 Au 57 -25 Au 82  
5 B1u 1239 -22 B1u 1261  
6 B1u 726 -30 B1u 755  
7 B2g 734 77 B2g 657  
8 B2u 1523 -234 B2u 1757  
9 B2u 303 38 B2u 265  
10 B3g 1512 -206 B3g 1718  
11 B3g 523 43 B3g 480  
12 B3u 490 65 B3u 425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.9004

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.