return to home page

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

Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

B1B95/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 1190 -193 Ag 1383  
2 Ag 765 -42 Ag 807  
3 Ag 322 57 Ag 265  
4 Au 106 24 Au 82  
5 B1u 1064 -197 B1u 1261  
6 B1u 674 -81 B1u 755  
7 B2g 611 -46 B2g 657  
8 B2u 1489 -268 B2u 1757  
9 B2u 204 -61 B2u 265  
10 B3g 1461 -257 B3g 1718  
11 B3g 455 -25 B3g 480  
12 B3u 390 -35 B3u 425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.9567

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.