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

Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

LSDA/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 1459 76 Ag 1383  
2 Ag 837 30 Ag 807  
3 Ag 310 45 Ag 265  
4 Au 106 24 Au 82  
5 B1u 1333 72 B1u 1261  
6 B1u 751 -5 B1u 755  
7 B2g 676 19 B2g 657  
8 B2u 1888 131 B2u 1757  
9 B2u 215 -50 B2u 265  
10 B3g 1859 141 B3g 1718  
11 B3g 501 21 B3g 480  
12 B3u 418 -7 B3u 425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.989

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.