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Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

LSDA/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 1465 1441   58 Ag   1383  
2 Ag 841 827   20 Ag   807  
3 Ag 309 304   39 Ag   265  
4 Au 102 101   19 Au   82  
5 B1u 1342 1321   60 B1u   1261  
6 B1u 753 741   -14 B1u   755  
7 B2g 694 683   26 B2g   657  
8 B2u 1900 1870   113 B2u   1757  
9 B2u 220 217   -48 B2u   265  
10 B3g 1871 1841   123 B3g   1718  
11 B3g 506 498   18 B3g   480  
12 B3u 423 417   -8 B3u   425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.984

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.