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Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

BLYP/3-21G

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 1163 1156   -227 Ag   1383  
2 Ag 739 735   -72 Ag   807  
3 Ag 270 268   3 Ag   265  
4 Au 97 96   14 Au   82  
5 B1u 1018 1012   -249 B1u   1261  
6 B1u 649 646   -110 B1u   755  
7 B2g 545 542   -115 B2g   657  
8 B2u 1405 1397   -360 B2u   1757  
9 B2u 144 143   -122 B2u   265  
10 B3g 1395 1387   -331 B3g   1718  
11 B3g 409 407   -73 B3g   480  
12 B3u 344 342   -83 B3u   425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.9945

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.