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

using model chemistry: MP2/6-311+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 MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-164.516385
Energy at 298.15K 
HF Energy-163.897269
Nuclear repulsion energy61.326847
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 MP2/6-311+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' 3543 3343 87.97 110.52 0.26 0.41
2 A' 2324 2193 295.29 7.75 0.48 0.65
3 A' 1261 1190 0.38 38.56 0.18 0.31
4 A' 1136 1071 210.09 2.40 0.73 0.84
5 A' 559 527 25.15 0.82 0.25 0.40
6 A" 588 555 1.71 0.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4705.5 cm-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 4439.2 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 MP2/6-311+G(3df,2p)
ABC
20.50771 0.39849 0.39089

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.121 -1.128 0.000
N2 0.000 0.108 0.000
N3 -0.279 1.218 0.000
H4 1.107 -1.383 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 H4
N11.24122.37941.0184
N21.24121.14481.8567
N32.37941.14482.9472
H41.01841.85672.9472

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 171.486 N2 N1 H4 110.122
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability