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

using model chemistry: HF/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-204.731989
Energy at 298.15K-204.734425
HF Energy-204.731989
Nuclear repulsion energy72.402052
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/daug-cc-pVTZ
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' 4118 3725 132.69      
2 A' 2009 1818 175.08      
3 A' 1493 1351 245.30      
4 A' 1061 960 250.90      
5 A' 796 720 26.38      
6 A" 593 536 120.62      

Unscaled Zero Point Vibrational Energy (zpe) 5034.9 cm-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 4554.6 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/daug-cc-pVTZ
ABC
3.48423 0.45301 0.40089

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.726 -0.144 0.000
O2 0.868 -0.538 0.000
N3 0.000 0.488 0.000
O4 -1.084 0.129 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H10.94451.83872.8236
O20.94451.34452.0630
N31.83871.34451.1420
O42.82362.06301.1420

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 105.555 O2 N3 O4 111.867
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.588      
2 O -0.624      
3 N 0.358      
4 O -0.321      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.373 0.603 0.000 2.449
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.413 0.563 0.000
y 0.563 -18.287 0.000
z 0.000 0.000 -15.944
Traceless
 xyz
x 3.702 0.563 0.000
y 0.563 -3.608 0.000
z 0.000 0.000 -0.093
Polar
3z2-r2-0.187
x2-y24.873
xy0.563
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.772 -0.254 0.000
y -0.254 2.355 0.000
z 0.000 0.000 1.925


<r2> (average value of r2) Å2
<r2> 32.470
(<r2>)1/2 5.698