return to home page

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

Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

B3PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 1192 -191 Ag 1383  
2 Ag 767 -40 Ag 807  
3 Ag 310 45 Ag 265  
4 Au 104 22 Au 82  
5 B1u 1063 -198 B1u 1261  
6 B1u 678 -78 B1u 755  
7 B2g 609 -48 B2g 657  
8 B2u 1486 -271 B2u 1757  
9 B2u 188 -77 B2u 265  
10 B3g 1463 -255 B3g 1718  
11 B3g 452 -28 B3g 480  
12 B3u 391 -34 B3u 425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.9612

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.