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

using model chemistry: LSDA/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at LSDA/6-31+G**
 hartrees
Energy at 0K-204.702488
Energy at 298.15K-204.704794
Nuclear repulsion energy69.703268
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 LSDA/6-31+G**
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' 3649 3594 86.83      
2 A' 1775 1749 176.15      
3 A' 1237 1219 182.39      
4 A' 845 832 142.64      
5 A' 623 613 99.75      
6 A" 608 599 115.58      

Unscaled Zero Point Vibrational Energy (zpe) 4368.5 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 4303.0 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 LSDA/6-31+G**
ABC
3.13694 0.42220 0.37212

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.773 -0.130 0.000
O2 0.896 -0.576 0.000
N3 0.000 0.514 0.000
O4 -1.118 0.142 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.98351.88612.9036
O20.98351.41162.1387
N31.88611.41161.1783
O42.90362.13871.1783

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 102.423 O2 N3 O4 111.014
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.368      
2 O -0.186      
3 N -0.179      
4 O -0.003      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.260 0.533 0.000 2.323
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.384 0.510 0.000
y 0.510 -18.878 0.000
z 0.000 0.000 -16.461
Traceless
 xyz
x 4.285 0.510 0.000
y 0.510 -3.956 0.000
z 0.000 0.000 -0.329
Polar
3z2-r2-0.659
x2-y25.494
xy0.510
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.370 -0.500 0.000
y -0.500 2.607 0.000
z 0.000 0.000 1.865


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000