return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for HOCl (hypochlorous acid)

using model chemistry: M06-2X/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at M06-2X/6-31+G**
 hartrees
Energy at 0K-535.888536
Energy at 298.15K-535.889645
HF Energy-535.888536
Nuclear repulsion energy51.044489
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 M06-2X/6-31+G**
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' 3844 3660 102.58 60.41 0.22 0.37
2 A' 1268 1207 42.32 3.85 0.63 0.77
3 A' 790 752 5.87 22.45 0.28 0.43

Unscaled Zero Point Vibrational Energy (zpe) 2950.7 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 2809.7 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 M06-2X/6-31+G**
ABC
20.58197 0.50352 0.49149

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.036 1.098 0.000
H2 -0.903 1.338 0.000
Cl3 0.036 -0.596 0.000

Atom - Atom Distances (Å)
  O1 H2 Cl3
O10.96891.6938
H20.96892.1495
Cl31.69382.1495

picture of hypochlorous acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 O1 Cl3 104.333
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.504      
2 H 0.387      
3 Cl 0.118      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.792 0.186 0.000 1.801
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.051 -2.827 0.000
y -2.827 -16.851 0.000
z 0.000 0.000 -19.402
Traceless
 xyz
x 1.075 -2.827 0.000
y -2.827 1.376 0.000
z 0.000 0.000 -2.451
Polar
3z2-r2-4.901
x2-y2-0.200
xy-2.827
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.924 -0.151 0.000
y -0.151 3.501 0.000
z 0.000 0.000 1.750


<r2> (average value of r2) Å2
<r2> 29.413
(<r2>)1/2 5.423