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

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-164.601165
Energy at 298.15K 
HF Energy-163.905091
Nuclear repulsion energy61.666015
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 CCSD(T)=FULL/aug-cc-pVTZ
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' 3520 3392        
2 A' 2226 2145        
3 A' 1285 1238        
4 A' 1178 1135        
5 A' 526 507        
6 A" 603 581        

Unscaled Zero Point Vibrational Energy (zpe) 4668.9 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 4499.4 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 CCSD(T)=FULL/aug-cc-pVTZ
ABC
20.26143 0.40296 0.39510

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.104 -1.127 0.000
N2 0.000 0.111 0.000
N3 -0.259 1.212 0.000
H4 1.089 -1.375 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 H4
N11.24242.36751.0153
N21.24241.13161.8421
N32.36751.13162.9176
H41.01531.84212.9176

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 171.545 N2 N1 H4 108.944
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability