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

Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

LSDA/cc-pV(T+d)Z

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 1445 62 Ag 1383  
2 Ag 839 32 Ag 807  
3 Ag 304 39 Ag 265  
4 Au 96 14 Au 82  
5 B1u 1315 54 B1u 1261  
6 B1u 750 -6 B1u 755  
7 B2g 686 29 B2g 657  
8 B2u 1856 99 B2u 1757  
9 B2u 216 -49 B2u 265  
10 B3g 1824 106 B3g 1718  
11 B3g 497 17 B3g 480  
12 B3u 422 -3 B3u 425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.9899

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.