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

Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

HF/aug-cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 1452 69 Ag 1383  
2 Ag 884 77 Ag 807  
3 Ag 413 148 Ag 265  
4 Au 61 -21 Au 82  
5 B1u 1374 113 B1u 1261  
6 B1u 811 56 B1u 755  
7 B2g 854 197 B2g 657  
8 B2u 1811 54 B2u 1757  
9 B2u 331 66 B2u 265  
10 B3g 1780 62 B3g 1718  
11 B3g 586 106 B3g 480  
12 B3u 556 131 B3u 425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.9104

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.