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Compare vibrational frequencies in CCCBDB for NH2NN+ (hydrazoic acid, protonated)

wB97X-D/LANL2DZ

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' 3544 3544   374 A'   3170 in crystal
2 A' 2326 2326   8 A'   2318  
3 A' 1652 1652   105 A'   1547  
4 A' 1199 1199   70 A'   1129  
5 A' 659 659   129 A'   530  
6 A' 492 492   3 A'   489  
7 A" 3711 3711   431 A"   3280  
8 A" 1290 1290   31 A"   1259  
9 A" 427 427   9 A"   418  
The calculated vibrational frequencies were scaled by 1

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.