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Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

B3LYP/6-311+G(3df,2p)

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 1450 1402   19 Ag   1383  
2 Ag 850 822   15 Ag   807  
3 Ag 293 283   18 Ag   265  
4 Au 87 84   2 Au   82  
5 B1u 1307 1264   3 B1u   1261  
6 B1u 760 735   -20 B1u   755  
7 B2g 704 681   24 B2g   657  
8 B2u 1827 1766   10 B2u   1757  
9 B2u 221 213   -52 B2u   265  
10 B3g 1788 1729   11 B3g   1718  
11 B3g 490 473   -7 B3g   480  
12 B3u 446 431   6 B3u   425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.967

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.