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

using model chemistry: B3LYP/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 B3LYP/CEP-31G*
 hartrees
Energy at 0K-42.363687
Energy at 298.15K-42.365988
Nuclear repulsion energy38.822114
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 B3LYP/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' 3741 3613 58.45      
2 A' 1762 1702 145.97      
3 A' 1310 1265 196.43      
4 A' 861 831 169.35      
5 A' 629 608 66.64      
6 A" 590 570 118.49      

Unscaled Zero Point Vibrational Energy (zpe) 4446.4 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 4293.9 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 B3LYP/CEP-31G*
ABC
3.00812 0.41138 0.36189

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.751 -0.210 0.000
O2 0.858 -0.615 0.000
N3 0.000 0.537 0.000
O4 -1.150 0.203 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.98041.90342.9296
O20.98041.43582.1674
N31.90341.43581.1970
O42.92962.16741.1970

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 102.316 O2 N3 O4 110.496
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.377      
2 O -0.346      
3 N -0.007      
4 O -0.024      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.202 0.567 0.000 2.273
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.219 0.434 0.000
y 0.434 -18.246 0.000
z 0.000 0.000 -15.874
Traceless
 xyz
x 3.841 0.434 0.000
y 0.434 -3.700 0.000
z 0.000 0.000 -0.141
Polar
3z2-r2-0.282
x2-y25.027
xy0.434
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.957 -0.542 0.000
y -0.542 2.024 0.000
z 0.000 0.000 1.121


<r2> (average value of r2) Å2
<r2> 29.262
(<r2>)1/2 5.409