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All results from a given calculation for HOClO (Chlorous acid)

using model chemistry: B3LYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at B3LYP/3-21G
 hartrees
Energy at 0K-607.973632
Energy at 298.15K-607.975077
HF Energy-607.973632
Nuclear repulsion energy100.140577
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/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 3342 3225 10.50      
2 A 1108 1069 54.30      
3 A 752 725 15.37      
4 A 519 501 21.97      
5 A 290 280 123.32      
6 A 212 205 22.24      

Unscaled Zero Point Vibrational Energy (zpe) 3111.7 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 3002.5 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/3-21G
ABC
0.91819 0.22020 0.18057

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.145 -0.505 0.022
O2 1.558 0.357 -0.117
O3 -1.450 0.609 -0.025
H4 1.600 0.852 0.763

Atom - Atom Distances (Å)
  Cl1 O2 O3 H4
Cl11.91381.71622.3315
O21.91383.01991.0108
O31.71623.01993.1599
H42.33151.01083.1599

picture of Chlorous acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 H4 101.200 O2 Cl1 O3 112.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.517      
2 O -0.461      
3 O -0.409      
4 H 0.354      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.403 -0.737 1.715 2.335
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.478 2.729 2.586
y 2.729 -21.786 1.371
z 2.586 1.371 -22.378
Traceless
 xyz
x -3.396 2.729 2.586
y 2.729 2.142 1.371
z 2.586 1.371 1.254
Polar
3z2-r22.508
x2-y2-3.692
xy2.729
xz2.586
yz1.371


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.730 0.007 0.205
y 0.007 2.248 0.247
z 0.205 0.247 1.186


<r2> (average value of r2) Å2
<r2> 63.406
(<r2>)1/2 7.963