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

using model chemistry: mPW1PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at mPW1PW91/3-21G*
 hartrees
Energy at 0K-608.085120
Energy at 298.15K-608.086927
HF Energy-608.085120
Nuclear repulsion energy108.820910
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 mPW1PW91/3-21G*
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 3440 3266 19.93      
2 A 1187 1128 54.64      
3 A 905 859 35.41      
4 A 605 575 48.45      
5 A 418 397 159.84      
6 A 301 285 5.18      

Unscaled Zero Point Vibrational Energy (zpe) 3427.8 cm-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 3255.0 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 mPW1PW91/3-21G*
ABC
1.19684 0.25186 0.21219

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.137 -0.438 0.023
O2 1.446 0.306 -0.122
O3 -1.356 0.532 -0.022
H4 1.618 0.749 0.759

Atom - Atom Distances (Å)
  Cl1 O2 O3 H4
Cl11.75541.55872.2431
O21.75542.81271.0016
O31.55872.81273.0824
H42.24311.00163.0824

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 105.623 O2 Cl1 O3 116.018
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.634      
2 O -0.539      
3 O -0.473      
4 H 0.378      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.781 -0.942 1.817 2.714
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.204 2.845 2.885
y 2.845 -21.697 1.300
z 2.885 1.300 -22.016
Traceless
 xyz
x -3.348 2.845 2.885
y 2.845 1.913 1.300
z 2.885 1.300 1.435
Polar
3z2-r22.870
x2-y2-3.507
xy2.845
xz2.885
yz1.300


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.708 0.026 0.214
y 0.026 2.034 0.199
z 0.214 0.199 1.484


<r2> (average value of r2) Å2
<r2> 56.272
(<r2>)1/2 7.501