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

using model chemistry: PBEPBE/3-21G

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/3-21G
 hartrees
Energy at 0K-204.344051
Energy at 298.15K-204.346236
Nuclear repulsion energy65.440736
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/3-21G
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' 3297 3267 10.86      
2 A' 1433 1420 55.57      
3 A' 1156 1145 167.67      
4 A' 821 813 73.66      
5 A' 516 511 28.11      
6 A" 558 553 100.90      

Unscaled Zero Point Vibrational Energy (zpe) 3890.3 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 3854.9 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/3-21G
ABC
2.67911 0.37009 0.32517

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -1.832 -0.181 0.000
O2 -0.943 -0.671 0.000
N3 0.000 0.565 0.000
O4 1.172 0.198 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H11.01531.97863.0284
O21.01531.55462.2867
N31.97861.55461.2282
O43.02842.28671.2282

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 98.507 O2 N3 O4 109.965
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.349      
2 O -0.370      
3 N 0.236      
4 O -0.215      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.925 0.709 0.000 2.052
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.034 -0.480 0.000
y -0.480 -17.797 0.000
z 0.000 0.000 -15.506
Traceless
 xyz
x 3.617 -0.480 0.000
y -0.480 -3.527 0.000
z 0.000 0.000 -0.090
Polar
3z2-r2-0.181
x2-y24.763
xy-0.480
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.841 0.581 0.000
y 0.581 1.606 0.000
z 0.000 0.000 0.659


<r2> (average value of r2) Å2
<r2> 37.293
(<r2>)1/2 6.107