return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBEPBE/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBE/6-31G*
 hartrees
Energy at 0K-205.502381
Energy at 298.15K-205.504630
Nuclear repulsion energy68.382623
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 PBEPBE/6-31G*
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' 3582 3531 38.73      
2 A' 1743 1718 140.91      
3 A' 1256 1238 162.95      
4 A' 806 795 99.18      
5 A' 561 553 94.94      
6 A" 604 596 98.43      

Unscaled Zero Point Vibrational Energy (zpe) 4276.2 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 4215.1 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 PBEPBE/6-31G*
ABC
2.97595 0.40490 0.35641

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.781 -0.163 0.000
O2 0.907 -0.618 0.000
N3 0.000 0.533 0.000
O4 -1.130 0.172 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.98551.91252.9305
O20.98551.46542.1848
N31.91251.46541.1862
O42.93052.18481.1862

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 100.756 O2 N3 O4 110.523
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.400      
2 O -0.438      
3 N 0.217      
4 O -0.180      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.910 0.548 0.000 1.987
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.024 0.511 0.000
y 0.511 -17.869 0.000
z 0.000 0.000 -15.761
Traceless
 xyz
x 3.790 0.511 0.000
y 0.511 -3.476 0.000
z 0.000 0.000 -0.314
Polar
3z2-r2-0.628
x2-y24.844
xy0.511
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.876 -0.537 0.000
y -0.537 1.925 0.000
z 0.000 0.000 1.153


<r2> (average value of r2) Å2
<r2> 34.989
(<r2>)1/2 5.915