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

using model chemistry: ROMP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at ROMP2/6-31G*
 hartrees
Energy at 0K-164.341068
Energy at 298.15K 
HF Energy-163.828405
Nuclear repulsion energy60.718937
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 ROMP2/6-31G*
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' 3519 3519        
2 A' 2391 2391        
3 A' 1268 1268        
4 A' 1128 1128        
5 A' 549 549        
6 A" 575 575        

Unscaled Zero Point Vibrational Energy (zpe) 4715.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4715.2 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 ROMP2/6-31G*
ABC
20.29177 0.39054 0.38317

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.162 -1.133 0.000
N2 0.000 0.108 0.000
N3 -0.327 1.220 0.000
H4 1.159 -1.362 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 H4
N11.25132.40331.0235
N21.25131.15931.8716
N32.40331.15932.9789
H41.02351.87162.9789

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 171.027 N2 N1 H4 110.325
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.544      
2 N 0.313      
3 N -0.158      
4 H 0.388      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 34.423
(<r2>)1/2 5.867