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

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-164.469700
Energy at 298.15K 
HF Energy-163.873609
Nuclear repulsion energy61.138381
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=FULL/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' 3557 3374 67.76 111.21 0.37 0.54
2 A' 2375 2253 214.66 2.29 0.60 0.75
3 A' 1265 1200 0.17 26.41 0.31 0.48
4 A' 1139 1080 197.87 5.02 0.46 0.63
5 A' 546 518 26.11 0.71 0.28 0.44
6 A" 570 541 0.79 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4725.8 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 4482.9 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=FULL/6-311G**
ABC
20.07455 0.39631 0.38864

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.161 -1.127 0.000
N2 0.000 0.107 0.000
N3 -0.326 1.210 0.000
H4 1.159 -1.333 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 H4
N11.24492.38731.0188
N21.24491.14981.8485
N32.38731.14982.9447
H41.01881.84852.9447

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 170.933 N2 N1 H4 109.080
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability