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

using model chemistry: CCSD(T)/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 CCSD(T)/Def2TZVPP
 hartrees
Energy at 0K-164.543855
Energy at 298.15K 
HF Energy-163.908241
Nuclear repulsion energy61.461749
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 CCSD(T)/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' 3509 3509        
2 A' 2208 2208        
3 A' 1292 1292        
4 A' 1175 1175        
5 A' 528 528        
6 A" 600 600        

Unscaled Zero Point Vibrational Energy (zpe) 4655.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4655.6 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 CCSD(T)/Def2TZVPP
ABC
20.00184 0.40031 0.39246

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.096 -1.133 0.000
N2 0.000 0.111 0.000
N3 -0.251 1.218 0.000
H4 1.084 -1.378 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 H4
N11.24752.37621.0180
N21.24751.13501.8424
N32.37621.13502.9197
H41.01801.84242.9197

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 171.640 N2 N1 H4 108.401
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability