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Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

B3LYP/6-31G

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 1336 1285   -98 Ag   1383  
2 Ag 789 759   -48 Ag   807  
3 Ag 292 281   16 Ag   265  
4 Au 93 89   7 Au   82  
5 B1u 1222 1176   -85 B1u   1261  
6 B1u 725 697   -58 B1u   755  
7 B2g 617 594   -63 B2g   657  
8 B2u 1685 1621   -135 B2u   1757  
9 B2u 207 200   -65 B2u   265  
10 B3g 1658 1595   -123 B3g   1718  
11 B3g 455 438   -42 B3g   480  
12 B3u 408 393   -32 B3u   425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.962

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.