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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-164.676564
Energy at 298.15K 
HF Energy-164.491967
Nuclear repulsion energy61.031221
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 B2PLYP=FULLultrafine/aug-cc-pVDZ
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' 3499 3367 51.44 127.20 0.26 0.41
2 A' 2206 2123 335.39 14.69 0.43 0.60
3 A' 1273 1225 11.85 37.04 0.21 0.34
4 A' 1175 1130 201.92 2.10 0.14 0.25
5 A' 519 499 15.37 0.39 0.22 0.35
6 A" 573 551 2.31 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4622.0 cm-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 4447.7 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 B2PLYP=FULLultrafine/aug-cc-pVDZ
ABC
20.04482 0.39485 0.38722

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.187 -1.125 0.000
N2 0.000 0.111 0.000
N3 -0.357 1.203 0.000
H4 1.191 -1.323 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 H4
N11.25002.39011.0232
N21.25001.14831.8642
N32.39011.14832.9623
H41.02321.86422.9623

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 170.484 N2 N1 H4 109.783
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability