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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

BLYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 1366 -17 Ag 1383  
2 Ag 805 -2 Ag 807  
3 Ag 251 -14 Ag 265  
4 Au 83 1 Au 82  
5 B1u 1218 -43 B1u 1261  
6 B1u 716 -39 B1u 755  
7 B2g 606 -51 B2g 657  
8 B2u 1692 -65 B2u 1757  
9 B2u 180 -85 B2u 265  
10 B3g 1667 -51 B3g 1718  
11 B3g 433 -47 B3g 480  
12 B3u 378 -47 B3u 425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.997

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.