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Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

LSDA/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 1356 1328   -55 Ag   1383  
2 Ag 794 778   -29 Ag   807  
3 Ag 309 303   38 Ag   265  
4 Au 101 99   17 Au   82  
5 B1u 1245 1220   -41 B1u   1261  
6 B1u 729 715   -41 B1u   755  
7 B2g 617 604   -53 B2g   657  
8 B2u 1751 1716   -41 B2u   1757  
9 B2u 205 201   -64 B2u   265  
10 B3g 1720 1685   -33 B3g   1718  
11 B3g 466 456   -24 B3g   480  
12 B3u 403 395   -30 B3u   425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.9797

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.