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Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

PBEPBEultrafine/6-31G(2df,p)

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 1419 1404   21 Ag   1383  
2 Ag 818 809   2 Ag   807  
3 Ag 270 267   2 Ag   265  
4 Au 93 92   10 Au   82  
5 B1u 1279 1266   5 B1u   1261  
6 B1u 728 721   -35 B1u   755  
7 B2g 647 641   -16 B2g   657  
8 B2u 1803 1784   27 B2u   1757  
9 B2u 191 189   -76 B2u   265  
10 B3g 1778 1760   42 B3g   1718  
11 B3g 462 457   -23 B3g   480  
12 B3u 399 395   -30 B3u   425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.9897

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.