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 NH2NN+ (hydrazoic acid, protonated)

B3LYP/6-311G**

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' 3443 3329   159 A'   3170 in crystal
2 A' 2399 2319   1 A'   2318  
3 A' 1595 1542   -5 A'   1547  
4 A' 1186 1146   17 A'   1129  
5 A' 528 510   -20 A'   530  
6 A' 238 231   -258 A'   489  
7 A" 3578 3459   179 A"   3280  
8 A" 1260 1218   -41 A"   1259  
9 A" 409 395   -23 A"   418  
The calculated vibrational frequencies were scaled by 0.9668

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.