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

Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 1204 -179 Ag 1383  
2 Ag 665 -142 Ag 807  
3 Ag 220 -45 Ag 265  
4 Au 68 -14 Au 82  
5 B1u 1143 -118 B1u 1261  
6 B1u 551 -205 B1u 755  
7 B2g 435 -222 B2g 657  
8 B2u 1560 -197 B2u 1757  
9 B2u 23 -242 B2u 265  
10 B3g 1576 -142 B3g 1718  
11 B3g 355 -125 B3g 480  
12 B3u 256 -169 B3u 425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.8955

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.