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Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

HF/aug-cc-pVTZ

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 1595 1452   69 Ag   1383  
2 Ag 971 884   77 Ag   807  
3 Ag 454 413   148 Ag   265  
4 Au 66 60   -22 Au   82  
5 B1u 1509 1374   113 B1u   1261  
6 B1u 891 811   56 B1u   755  
7 B2g 938 854   197 B2g   657  
8 B2u 1989 1811   54 B2u   1757  
9 B2u 363 331   66 B2u   265  
10 B3g 1956 1781   63 B3g   1718  
11 B3g 644 586   106 B3g   480  
12 B3u 610 556   131 B3u   425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.9104

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.