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Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

B97D3/6-311G*

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 1427 1427   44 Ag   1383  
2 Ag 833 833   26 Ag   807  
3 Ag 259 259   -6 Ag   265  
4 Au 88 88   6 Au   82  
5 B1u 1274 1274   13 B1u   1261  
6 B1u 743 743   -12 B1u   755  
7 B2g 615 615   -42 B2g   657  
8 B2u 1794 1794   37 B2u   1757  
9 B2u 188 188   -77 B2u   265  
10 B3g 1767 1767   49 B3g   1718  
11 B3g 446 446   -34 B3g   480  
12 B3u 389 389   -36 B3u   425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 1

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.