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Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

G3

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 1614 1614   231 Ag   1383  
2 Ag 960 960   153 Ag   807  
3 Ag 461 461   196 Ag   265  
4 Au 66 66   -16 Au   82  
5 B1u 1542 1542   281 B1u   1261  
6 B1u 883 883   128 B1u   755  
7 B2g 898 898   241 B2g   657  
8 B2u 2037 2037   281 B2u   1757  
9 B2u 372 372   107 B2u   265  
10 B3g 2010 2010   292 B3g   1718  
11 B3g 643 643   163 B3g   480  
12 B3u 595 595   170 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.