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

using model chemistry: HF/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-41.541966
Energy at 298.15K-41.544398
Nuclear repulsion energy40.312840
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/CEP-31G*
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' 4132 3710 123.48      
2 A' 2027 1821 174.16      
3 A' 1510 1356 284.92      
4 A' 1112 998 234.84      
5 A' 778 699 14.62      
6 A" 595 534 146.17      

Unscaled Zero Point Vibrational Energy (zpe) 5076.9 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 4559.1 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/CEP-31G*
ABC
3.32770 0.44375 0.39154

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.711 -0.186 0.000
O2 0.834 -0.561 0.000
N3 0.000 0.506 0.000
O4 -1.119 0.170 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.95401.84612.8529
O20.95401.35452.0856
N31.84611.35451.1687
O42.85292.08561.1687

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 104.872 O2 N3 O4 111.280
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.432      
2 O -0.421      
3 N 0.084      
4 O -0.095      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.604 0.662 0.000 2.687
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.390 0.589 0.000
y 0.589 -18.424 0.000
z 0.000 0.000 -15.860
Traceless
 xyz
x 3.753 0.589 0.000
y 0.589 -3.799 0.000
z 0.000 0.000 0.047
Polar
3z2-r20.094
x2-y25.035
xy0.589
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.520 -0.286 0.000
y -0.286 1.711 0.000
z 0.000 0.000 1.099


<r2> (average value of r2) Å2
<r2> 27.922
(<r2>)1/2 5.284