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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 1466 83 Ag 1383  
2 Ag 890 83 Ag 807  
3 Ag 421 156 Ag 265  
4 Au 64 -18 Au 82  
5 B1u 1392 131 B1u 1261  
6 B1u 820 65 B1u 755  
7 B2g 812 155 B2g 657  
8 B2u 1846 89 B2u 1757  
9 B2u 338 73 B2u 265  
10 B3g 1817 99 B3g 1718  
11 B3g 589 109 B3g 480  
12 B3u 543 118 B3u 425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.9085

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.