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

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-163.235639
Energy at 298.15K 
HF Energy-162.869174
Nuclear repulsion energy59.751682
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 QCISD/3-21G
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' 3279 3178 2.61      
2 A' 1914 1855 180.82      
3 A' 1280 1240 128.81      
4 A' 958 929 150.23      
5 A' 465 451 13.28      
6 A" 511 495 4.26      

Unscaled Zero Point Vibrational Energy (zpe) 4203.5 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4074.0 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 QCISD/3-21G
ABC
18.73247 0.37827 0.37078

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.294 -1.132 0.000
N2 0.000 0.126 0.000
N3 -0.484 1.183 0.000
H4 1.327 -1.236 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 H4
N11.29152.44151.0383
N21.29151.16211.9012
N32.44151.16213.0209
H41.03831.90123.0209

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 168.570 N2 N1 H4 108.893
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability