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

using model chemistry: CCD/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 CCD/6-311G*
 hartrees
Energy at 0K-164.387596
Energy at 298.15K 
HF Energy-163.874536
Nuclear repulsion energy61.691622
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 CCD/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' 3531 3373 27.39      
2 A' 2352 2247 402.87      
3 A' 1321 1262 13.60      
4 A' 1212 1158 218.93      
5 A' 528 505 17.29      
6 A" 596 569 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 4770.5 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 4556.3 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 CCD/6-311G*
ABC
20.08782 0.40329 0.39535

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.076 -1.130 0.000
N2 0.000 0.113 0.000
N3 -0.227 1.217 0.000
H4 1.059 -1.396 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 H4
N11.24522.36701.0182
N21.24521.12781.8428
N32.36701.12782.9122
H41.01821.84282.9122

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 171.873 N2 N1 H4 108.600
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability