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

using model chemistry: wB97X-D/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 wB97X-D/6-31G*
 hartrees
Energy at 0K-205.629010
Energy at 298.15K-205.631379
HF Energy-205.629010
Nuclear repulsion energy 
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 wB97X-D/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' 3799 3603 73.68      
2 A' 1838 1743 126.82      
3 A' 1367 1296 209.39      
4 A' 938 890 182.34      
5 A' 685 650 54.52      
6 A" 615 583 117.00      

Unscaled Zero Point Vibrational Energy (zpe) 4620.5 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 4382.6 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 wB97X-D/6-31G*
ABC
3.15441 0.42985 0.37830

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.732 -0.087 0.000
O2 0.873 -0.539 0.000
N3 0.000 0.533 0.000
O4 -1.090 0.084 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.97011.83922.8266
O20.97011.38272.0598
N31.83921.38271.1786
O42.82662.05981.1786

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 101.387 O2 N3 O4 106.796
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.431      
2 O -0.471      
3 N 0.265      
4 O -0.225      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.279 0.589 0.000 2.353
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.968 0.623 0.000
y 0.623 -17.904 0.000
z 0.000 0.000 -15.664
Traceless
 xyz
x 3.816 0.623 0.000
y 0.623 -3.589 0.000
z 0.000 0.000 -0.227
Polar
3z2-r2-0.455
x2-y24.936
xy0.623
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.583 -0.368 0.000
y -0.368 1.729 0.000
z 0.000 0.000 1.139


<r2> (average value of r2) Å2
<r2> 33.550
(<r2>)1/2 5.792