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

Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 1227 -156 Ag 1383  
2 Ag 702 -105 Ag 807  
3 Ag 185 -80 Ag 265  
4 Au 87 5 Au 82  
5 B1u 1093 -168 B1u 1261  
6 B1u 639 -117 B1u 755  
7 B2g 505 -152 B2g 657  
8 B2u 1889 133 B2u 1757  
9 B2u 120 -145 B2u 265  
10 B3g 1849 131 B3g 1718  
11 B3g 356 -124 B3g 480  
12 B3u 316 -109 B3u 425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.9653

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.