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

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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)/6-311+G(3df,2p)
 hartrees
Energy at 0K-164.539242
Energy at 298.15K 
HF Energy-163.899434
Nuclear repulsion energy61.423729
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)/6-311+G(3df,2p)
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' 3514 3468        
2 A' 2203 2174        
3 A' 1287 1270        
4 A' 1175 1160        
5 A' 526 519        
6 A" 598 590        

Unscaled Zero Point Vibrational Energy (zpe) 4651.1 cm-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 4590.2 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 CCSD(T)/6-311+G(3df,2p)
ABC
20.04057 0.39981 0.39199

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.098 -1.133 0.000
N2 0.000 0.112 0.000
N3 -0.253 1.219 0.000
H4 1.086 -1.383 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 H4
N11.24792.37721.0193
N21.24791.13561.8472
N32.37721.13562.9257
H41.01931.84722.9257

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 171.629 N2 N1 H4 108.705
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability