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Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

MP2/CEP-31G*

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 1321 -62 Ag 1383  
2 Ag 743 -64 Ag 807  
3 Ag 232 -33 Ag 265  
4 Au 95 13 Au 82  
5 B1u 1205 -56 B1u 1261  
6 B1u 674 -81 B1u 755  
7 B2g 596 -61 B2g 657  
8 B2u 1868 111 B2u 1757  
9 B2u 179 -86 B2u 265  
10 B3g 1838 120 B3g 1718  
11 B3g 438 -42 B3g 480  
12 B3u 376 -49 B3u 425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.9494

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.