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

using model chemistry: MP2/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/CEP-121G*
 hartrees
Energy at 0K-30.047038
Energy at 298.15K 
HF Energy-29.526073
Nuclear repulsion energy32.076291
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 MP2/CEP-121G*
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' 3484 3319 55.00 123.37 0.35 0.52
2 A' 2298 2190 205.78 3.48 0.54 0.70
3 A' 1225 1167 12.88 28.99 0.35 0.52
4 A' 1114 1062 174.57 5.26 0.11 0.19
5 A' 530 505 27.31 0.59 0.20 0.34
6 A" 575 547 1.74 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4612.8 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 4395.1 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 MP2/CEP-121G*
ABC
19.51811 0.38305 0.37568

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.153 -1.150 0.000
N2 0.000 0.110 0.000
N3 -0.319 1.233 0.000
H4 1.161 -1.354 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 H4
N11.26952.42961.0277
N21.26951.16751.8685
N32.42961.16752.9807
H41.02771.86852.9807

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 171.072 N2 N1 H4 108.401
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability