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

using model chemistry: ROHF/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at ROHF/6-31+G**
 hartrees
Energy at 0K-163.843754
Energy at 298.15K 
HF Energy-163.843754
Nuclear repulsion energy62.636053
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 ROHF/6-31+G**
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' 3724 3187 42.20      
2 A' 2499 2139 632.72      
3 A' 1442 1234 46.51      
4 A' 1241 1062 289.25      
5 A' 564 482 19.63      
6 A" 653 559 1.51      

Unscaled Zero Point Vibrational Energy (zpe) 5061.3 cm-1
Scaled (by 0.8559) Zero Point Vibrational Energy (zpe) 4332.0 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 ROHF/6-31+G**
ABC
20.66242 0.41479 0.40663

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.027 -1.121 0.000
N2 0.000 0.118 0.000
N3 -0.104 1.212 0.000
H4 0.919 -1.461 0.000

Atom - Atom Distances (Å)
  N1 N2 N3 H4
N11.24012.33421.0056
N21.24011.09811.8275
N32.33421.09812.8618
H41.00561.82752.8618

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 173.301 N2 N1 H4 108.480
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -1.146      
2 N 0.803      
3 N -0.052      
4 H 0.395      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.888 -0.027 0.000 1.888
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.262 -2.818 0.002
y -2.818 -19.998 -0.003
z 0.002 -0.003 -17.560
Traceless
 xyz
x 3.517 -2.818 0.002
y -2.818 -3.587 -0.003
z 0.002 -0.003 0.070
Polar
3z2-r20.140
x2-y24.736
xy-2.818
xz0.002
yz-0.003


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 33.234
(<r2>)1/2 5.765