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

using model chemistry: B3LYP/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/SDD
 hartrees
Energy at 0K-205.668330
Energy at 298.15K-205.670552
Nuclear repulsion energy66.987687
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 B3LYP/SDD
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' 3631 3491 45.30      
2 A' 1613 1551 131.74      
3 A' 1211 1164 186.72      
4 A' 787 756 142.11      
5 A' 574 552 69.90      
6 A" 565 544 159.06      

Unscaled Zero Point Vibrational Energy (zpe) 4190.4 cm-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 4028.3 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 B3LYP/SDD
ABC
2.87827 0.38740 0.34144

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.827 -0.216 0.000
O2 0.928 -0.625 0.000
N3 0.000 0.546 0.000
O4 -1.156 0.174 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.98781.97913.0081
O20.98781.49342.2313
N31.97911.49341.2144
O43.00812.23131.2144

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 103.939 O2 N3 O4 110.557
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.371      
2 O -0.413      
3 N 0.163      
4 O -0.120      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.294 0.892 0.000 2.462
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.434 0.553 0.000
y 0.553 -18.820 0.000
z 0.000 0.000 -15.941
Traceless
 xyz
x 3.947 0.553 0.000
y 0.553 -4.132 0.000
z 0.000 0.000 0.185
Polar
3z2-r20.371
x2-y25.386
xy0.553
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.102 -0.610 0.000
y -0.610 1.920 0.000
z 0.000 0.000 0.877


<r2> (average value of r2) Å2
<r2> 36.440
(<r2>)1/2 6.037