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All results from a given calculation for HNO2 (Nitrous acid)

using model chemistry: HF/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/cc-pVQZ
 hartrees
Energy at 0K-204.744082
Energy at 298.15K-204.746525
Nuclear repulsion energy72.481078
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 HF/cc-pVQZ
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' 4129 3751 133.84      
2 A' 2014 1830 171.75      
3 A' 1496 1359 248.81      
4 A' 1070 972 248.36      
5 A' 799 725 25.51      
6 A" 594 539 120.02      

Unscaled Zero Point Vibrational Energy (zpe) 5050.7 cm-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 4588.0 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 HF/cc-pVQZ
ABC
3.49085 0.45403 0.40178

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.724 -0.143 0.000
O2 0.867 -0.537 0.000
N3 0.000 0.488 0.000
O4 -1.083 0.128 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.94291.83582.8199
O20.94291.34292.0607
N31.83581.34291.1411
O42.81992.06071.1411

picture of Nitrous acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 O2 N3 105.522 O2 N3 O4 111.862
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.242      
2 O -0.261      
3 N 0.214      
4 O -0.195      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.385 0.613 0.000 2.462
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.397 0.590 0.000
y 0.590 -18.169 0.000
z 0.000 0.000 -15.799
Traceless
 xyz
x 3.587 0.590 0.000
y 0.590 -3.571 0.000
z 0.000 0.000 -0.016
Polar
3z2-r2-0.032
x2-y24.772
xy0.590
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.606 -0.247 0.000
y -0.247 2.070 0.000
z 0.000 0.000 1.613


<r2> (average value of r2) Å2
<r2> 32.361
(<r2>)1/2 5.689