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

using model chemistry: G4

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G4
 hartrees
Energy at 0K-535.810981
Energy at 298.15K-535.807089
HF Energy-535.960053
Nuclear repulsion energy50.734488
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/6-31G(2df,p)
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' 3771 3639 65.21 56.59 0.26 0.42
2 A' 1279 1234 44.43 3.26 0.56 0.72
3 A' 740 714 4.06 15.18 0.26 0.41

Unscaled Zero Point Vibrational Energy (zpe) 2894.3 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 2793.0 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 B3LYP/6-31G(2df,p)
ABC
20.24936 0.49699 0.48508

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.036 1.108 0.000
H2 -0.909 1.317 0.000
Cl3 0.036 -0.599 0.000

Atom - Atom Distances (Å)
  O1 H2 Cl3
O10.96801.7072
H20.96802.1368
Cl31.70722.1368

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 102.465
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.382      
2 H 0.334      
3 Cl 0.049      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.525 0.399 0.000 1.576
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


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> 29.289
(<r2>)1/2 5.412