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Compare vibrational frequencies in CCCBDB for HN3 (hydrogen azide)

B3LYP/CEP-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' 3411 3303   -37 A'   3340  
2 A' 2070 2004   -136 A'   2140  
3 A' 1248 1209   -55 A'   1264  
4 A' 1068 1034   -116 A'   1151  
5 A' 455 441   -93 A'   534  
6 A" 502 486   -121 A"   607  
The calculated vibrational frequencies were scaled by 0.9684

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.