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 HN3 (hydrogen azide)

CISD/6-31G

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' 3496 3278   -62 A'   3340  
2 A' 2210 2073   -67 A'   2140  
3 A' 1307 1226   -38 A'   1264  
4 A' 1090 1022   -129 A'   1151  
5 A' 483 453   -81 A'   534  
6 A" 491 461   -146 A"   607  
The calculated vibrational frequencies were scaled by 0.9378

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.