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: B3PW91/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3PW91/6-31G(2df,p)
 hartrees
Energy at 0K-205.636959
Energy at 298.15K-205.639308
Nuclear repulsion energy70.126300
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 B3PW91/6-31G(2df,p)
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' 3794 3648 71.98      
2 A' 1805 1736 131.67      
3 A' 1327 1275 181.77      
4 A' 889 855 151.13      
5 A' 661 636 75.72      
6 A" 612 589 97.13      

Unscaled Zero Point Vibrational Energy (zpe) 4544.0 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 4368.6 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 B3PW91/6-31G(2df,p)
ABC
3.16541 0.42694 0.37620

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.754 -0.139 0.000
O2 0.891 -0.576 0.000
N3 0.000 0.513 0.000
O4 -1.110 0.144 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.96731.87132.8784
O20.96731.40742.1272
N31.87131.40741.1703
O42.87842.12721.1703

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 102.421 O2 N3 O4 110.893
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.326      
2 O -0.376      
3 N 0.225      
4 O -0.175      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.062 0.437 0.000 2.108
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.965 0.508 0.000
y 0.508 -17.624 0.000
z 0.000 0.000 -15.598
Traceless
 xyz
x 3.646 0.508 0.000
y 0.508 -3.342 0.000
z 0.000 0.000 -0.304
Polar
3z2-r2-0.608
x2-y24.659
xy0.508
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.730 -0.434 0.006
y -0.434 2.021 -0.006
z 0.006 -0.006 1.478


<r2> (average value of r2) Å2
<r2> 33.595
(<r2>)1/2 5.796