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

using model chemistry: LSDA/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 LSDA/6-31G**
 hartrees
Energy at 0K-204.686931
Energy at 298.15K-204.689251
Nuclear repulsion energy69.639980
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/6-31G**
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' 3658 3589 64.24      
2 A' 1784 1750 130.37      
3 A' 1245 1221 184.78      
4 A' 874 858 120.57      
5 A' 621 610 72.95      
6 A" 622 610 105.21      

Unscaled Zero Point Vibrational Energy (zpe) 4401.7 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 4319.4 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/6-31G**
ABC
3.09693 0.42264 0.37189

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.766 -0.119 0.000
O2 0.897 -0.577 0.000
N3 0.000 0.517 0.000
O4 -1.118 0.139 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.98221.87752.8958
O20.98221.41472.1384
N31.87751.41471.1802
O42.89582.13841.1802

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 101.607 O2 N3 O4 110.666
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.348      
2 O -0.352      
3 N 0.193      
4 O -0.190      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.194 0.435 0.000 2.237
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.946 0.515 0.000
y 0.515 -17.913 0.000
z 0.000 0.000 -15.730
Traceless
 xyz
x 3.875 0.515 0.000
y 0.515 -3.575 0.000
z 0.000 0.000 -0.301
Polar
3z2-r2-0.602
x2-y24.967
xy0.515
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.787 -0.428 0.000
y -0.428 1.816 0.000
z 0.000 0.000 1.165


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