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 N2O3 (Dinitrogen trioxide)

mPW1PW91/3-21G

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 A' 1610 1537   -295 A'   1832  
2 A' 1491 1423   -229 A'   1652  
3 A' 1190 1136   -169 A'   1305  
4 A' 772 737   -36 A'   773  
5 A' 668 637   10 A'   627  
6 A' 351 335   94 A'   241  
7 A' 224 214   9 A'   205  
8 A" 470 449   35 A"   414  
9 A" 161 153   90 A"   63  
The calculated vibrational frequencies were scaled by 0.9546

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.