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Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

LSDA/cc-pVDZ

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 Ag 1476 1459   76 Ag   1383  
2 Ag 846 837   30 Ag   807  
3 Ag 313 310   45 Ag   265  
4 Au 107 106   24 Au   82  
5 B1u 1348 1333   72 B1u   1261  
6 B1u 759 751   -5 B1u   755  
7 B2g 684 676   19 B2g   657  
8 B2u 1909 1888   131 B2u   1757  
9 B2u 218 215   -50 B2u   265  
10 B3g 1879 1859   141 B3g   1718  
11 B3g 506 501   21 B3g   480  
12 B3u 422 418   -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 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.