return to home page

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

Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

PBEPBE/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 1184 -199 Ag 1383  
2 Ag 752 -55 Ag 807  
3 Ag 282 17 Ag 265  
4 Au 101 19 Au 82  
5 B1u 1039 -222 B1u 1261  
6 B1u 659 -97 B1u 755  
7 B2g 566 -91 B2g 657  
8 B2u 1459 -298 B2u 1757  
9 B2u 150 -115 B2u 265  
10 B3g 1443 -275 B3g 1718  
11 B3g 425 -55 B3g 480  
12 B3u 355 -70 B3u 425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.9909

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.