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

using model chemistry: BLYP/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 BLYP/3-21G*
 hartrees
Energy at 0K-204.526378
Energy at 298.15K-204.528527
Nuclear repulsion energy64.983594
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 BLYP/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' 3243 3222 6.38      
2 A' 1405 1396 55.34      
3 A' 1142 1134 162.95      
4 A' 795 790 68.50      
5 A' 501 498 27.42      
6 A" 543 540 93.96      

Unscaled Zero Point Vibrational Energy (zpe) 3814.9 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 3790.1 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 BLYP/3-21G*
ABC
2.64539 0.36377 0.31980

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -1.842 -0.200 0.000
O2 -0.947 -0.686 0.000
N3 0.000 0.571 0.000
O4 1.177 0.211 0.000

Atom - Atom Distances (Å)
  H1 O2 N3 O4
H11.01841.99713.0472
O21.01841.57422.3060
N31.99711.57421.2311
O43.04722.30601.2311

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 98.487 O2 N3 O4 109.969
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.312      
2 O -0.335      
3 N 0.261      
4 O -0.238      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.308 -1.466 0.000 1.498
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.099 -0.436 0.000
y -0.436 -17.702 0.000
z 0.000 0.000 -15.445
Traceless
 xyz
x 3.475 -0.436 0.000
y -0.436 -3.431 0.000
z 0.000 0.000 -0.044
Polar
3z2-r2-0.089
x2-y24.604
xy-0.436
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 37.731
(<r2>)1/2 6.143