return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for N2O4 (Dinitrogen tetroxide)

LSDA/6-311G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 Ag 1467 1443   60 Ag   1383  
2 Ag 852 838   31 Ag   807  
3 Ag 309 304   39 Ag   265  
4 Au 102 101   19 Au   82  
5 B1u 1335 1314   53 B1u   1261  
6 B1u 768 755   -0 B1u   755  
7 B2g 673 662   5 B2g   657  
8 B2u 1890 1859   102 B2u   1757  
9 B2u 220 216   -49 B2u   265  
10 B3g 1858 1827   109 B3g   1718  
11 B3g 503 495   15 B3g   480  
12 B3u 423 416   -9 B3u   425 nu5 and nu8 switched from earlier work, such as 1983nou/che:1113
The calculated vibrational frequencies were scaled by 0.9837

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.