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

using model chemistry: ROMP2/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-164.396733
Energy at 298.15K 
HF Energy-163.861285
Nuclear repulsion energy60.546171
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/daug-cc-pVDZ
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' 3501 3501        
2 A' 2326 2326        
3 A' 1245 1245        
4 A' 1138 1138        
5 A' 535 535        
6 A" 547 547        

Unscaled Zero Point Vibrational Energy (zpe) 4645.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4645.5 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/daug-cc-pVDZ
ABC
19.69742 0.38865 0.38113

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.204 -1.131 0.000
N2 0.000 0.110 0.000
N3 -0.378 1.208 0.000
H4 1.216 -1.308 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 H4
N11.25822.41011.0268
N21.25821.16051.8678
N32.41011.16052.9775
H41.02681.86782.9775

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 170.337 N2 N1 H4 109.235
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.380      
2 N 0.663      
3 N -0.420      
4 H 0.138      


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> 34.675
(<r2>)1/2 5.889