return to home page

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

Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

HF/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 1459 76 Ag 1383  
2 Ag 886 79 Ag 807  
3 Ag 419 154 Ag 265  
4 Au 64 -18 Au 82  
5 B1u 1386 125 B1u 1261  
6 B1u 816 61 B1u 755  
7 B2g 808 151 B2g 657  
8 B2u 1837 81 B2u 1757  
9 B2u 336 71 B2u 265  
10 B3g 1809 91 B3g 1718  
11 B3g 587 107 B3g 480  
12 B3u 541 116 B3u 425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.9044

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.