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: Calculated > Energy > Optimized > Energy

All results from a given calculation for HN3 (hydrogen azide)

using model chemistry: CCD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/Def2TZVPP
 hartrees
Energy at 0K-164.502960
Energy at 298.15K 
HF Energy-163.911880
Nuclear repulsion energy62.012463
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCD/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3553 3553 46.27      
2 A' 2344 2344 451.99      
3 A' 1331 1331 16.31      
4 A' 1213 1213 213.50      
5 A' 554 554 18.10      
6 A" 628 628 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 4811.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4811.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCD/Def2TZVPP
ABC
20.15748 0.40742 0.39935

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.015 -1.129 0.000
N2 0.000 0.112 0.000
N3 -0.156 1.221 0.000
H4 0.984 -1.433 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 H4
N11.24132.35601.0149
N21.24131.11951.8315
N32.35601.11952.8878
H41.01491.83152.8878

picture of hydrogen azide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 N3 172.706 N2 N1 H4 108.117
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability