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: CCSD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-164.395070
Energy at 298.15K 
HF Energy-163.873569
Nuclear repulsion energy61.538625
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/6-311G*
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' 3526 3362 22.74      
2 A' 2269 2163 369.26      
3 A' 1316 1255 28.43      
4 A' 1202 1146 205.88      
5 A' 514 491 15.51      
6 A" 591 564 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4709.0 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 4490.0 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/6-311G*
ABC
20.04762 0.40131 0.39343

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.102 -1.130 0.000
N2 0.000 0.112 0.000
N3 -0.258 1.215 0.000
H4 1.091 -1.376 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 H4
N11.24702.37271.0183
N21.24701.13221.8448
N32.37271.13222.9204
H41.01831.84482.9204

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 171.527 N2 N1 H4 108.636
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability