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

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-164.050968
Energy at 298.15K 
HF Energy-163.726496
Nuclear repulsion energy60.570723
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 CISD/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' 3496 3278 18.60      
2 A' 2210 2073 317.39      
3 A' 1307 1226 56.08      
4 A' 1090 1022 236.77      
5 A' 483 453 13.19      
6 A" 491 461 7.88      

Unscaled Zero Point Vibrational Energy (zpe) 4538.4 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 4256.1 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 CISD/6-31G
ABC
19.80293 0.38848 0.38101

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.350 -1.094 0.000
N2 0.000 0.128 0.000
N3 -0.546 1.137 0.000
H4 1.369 -1.195 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 H4
N11.27192.40451.0240
N21.27191.14681.9041
N32.40451.14683.0174
H41.02401.90413.0174

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 167.561 N2 N1 H4 111.613
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability