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

using model chemistry: HF/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 HF/6-31G(2df,p)
 hartrees
Energy at 0K-204.663833
Energy at 298.15K-204.666280
Nuclear repulsion energy72.361187
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/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' 4140 3749 124.94      
2 A' 2026 1835 148.13      
3 A' 1506 1363 248.21      
4 A' 1094 990 221.27      
5 A' 799 724 19.74      
6 A" 599 542 119.62      

Unscaled Zero Point Vibrational Energy (zpe) 5081.8 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 4601.6 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 HF/6-31G(2df,p)
ABC
3.45224 0.45386 0.40113

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.725 -0.134 0.000
O2 0.869 -0.534 0.000
N3 0.000 0.490 0.000
O4 -1.085 0.122 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.94451.83462.8218
O20.94451.34292.0613
N31.83461.34291.1458
O42.82182.06131.1458

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 105.323 O2 N3 O4 111.591
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.356      
2 O -0.486      
3 N 0.399      
4 O -0.269      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.395 0.578 0.000 2.464
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.101 0.614 0.000
y 0.614 -17.822 0.000
z 0.000 0.000 -15.641
Traceless
 xyz
x 3.631 0.614 0.000
y 0.614 -3.451 0.000
z 0.000 0.000 -0.180
Polar
3z2-r2-0.360
x2-y24.721
xy0.614
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.347 -0.237 0.000
y -0.237 1.784 0.000
z 0.000 0.000 1.426


<r2> (average value of r2) Å2
<r2> 32.229
(<r2>)1/2 5.677