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

Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

B3LYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 1399 16 Ag 1383  
2 Ag 823 16 Ag 807  
3 Ag 288 23 Ag 265  
4 Au 87 5 Au 82  
5 B1u 1262 1 B1u 1261  
6 B1u 738 -17 B1u 755  
7 B2g 679 22 B2g 657  
8 B2u 1761 4 B2u 1757  
9 B2u 220 -45 B2u 265  
10 B3g 1731 13 B3g 1718  
11 B3g 482 2 B3g 480  
12 B3u 429 4 B3u 425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.9651

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.