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Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

HF/aug-cc-pVDZ

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 1604 1460   77 Ag   1383  
2 Ag 956 871   64 Ag   807  
3 Ag 452 412   147 Ag   265  
4 Au 59 54   -28 Au   82  
5 B1u 1524 1388   127 B1u   1261  
6 B1u 877 799   43 B1u   755  
7 B2g 926 843   186 B2g   657  
8 B2u 2006 1827   70 B2u   1757  
9 B2u 358 326   61 B2u   265  
10 B3g 1953 1778   60 B3g   1718  
11 B3g 616 561   81 B3g   480  
12 B3u 603 549   124 B3u   425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.9106

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.