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

CCD/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' 3514 3372   202 A'   3170 in crystal
2 A' 2381 2285   -33 A'   2318  
3 A' 1680 1612   65 A'   1547  
4 A' 1122 1077   -52 A'   1129  
5 A' 484 465   -65 A'   530  
6 A' 319 306   -183 A'   489  
7 A" 3670 3522   242 A"   3280  
8 A" 1330 1276   17 A"   1259  
9 A" 392 376   -42 A"   418  
The calculated vibrational frequencies were scaled by 0.9595

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.