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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-205.507359
Energy at 298.15K-205.509608
Nuclear repulsion energy68.408228
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' 3643 3593 42.52      
2 A' 1740 1716 143.65      
3 A' 1236 1219 163.12      
4 A' 804 793 97.52      
5 A' 562 554 96.09      
6 A" 600 592 96.35      

Unscaled Zero Point Vibrational Energy (zpe) 4292.3 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 4233.5 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
2.97873 0.40503 0.35655

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 1.778 -0.164 0.000
O2 0.908 -0.617 0.000
N3 0.000 0.533 0.000
O4 -1.130 0.171 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.98171.90982.9273
O20.98171.46512.1847
N31.90981.46511.1862
O42.92732.18471.1862

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 100.761 O2 N3 O4 110.534
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 0.323      
2 O -0.359      
3 N 0.216      
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
  1.898 0.529 0.000 1.971
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.056 0.491 0.000
y 0.491 -17.831 0.000
z 0.000 0.000 -15.732
Traceless
 xyz
x 3.725 0.491 0.000
y 0.491 -3.437 0.000
z 0.000 0.000 -0.288
Polar
3z2-r2-0.577
x2-y24.775
xy0.491
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.885 -0.537 0.000
y -0.537 1.930 0.000
z 0.000 0.000 1.165


<r2> (average value of r2) Å2
<r2> 34.967
(<r2>)1/2 5.913