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Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

PBEPBE/Def2TZVPP

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 1409 1392   9 Ag   1383  
2 Ag 822 812   5 Ag   807  
3 Ag 264 261   -4 Ag   265  
4 Au 86 85   3 Au   82  
5 B1u 1265 1249   -12 B1u   1261  
6 B1u 730 721   -34 B1u   755  
7 B2g 638 631   -26 B2g   657  
8 B2u 1773 1752   -5 B2u   1757  
9 B2u 192 190   -75 B2u   265  
10 B3g 1745 1724   6 B3g   1718  
11 B3g 456 451   -29 B3g   480  
12 B3u 399 394   -31 B3u   425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.9879

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.