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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-609.749577
Energy at 298.15K-609.750761
HF Energy-609.425872
Nuclear repulsion energy100.899915
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 MP2/6-31G
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 3455 3306 8.22      
2 A 1057 1011 123.62      
3 A 829 793 151.20      
4 A 356 341 236.49      
5 A 251 240 178.43      
6 A 159 152 52.40      

Unscaled Zero Point Vibrational Energy (zpe) 3053.5 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 2921.6 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 MP2/6-31G
ABC
0.99055 0.21662 0.17998

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.185 -0.484 0.026
O2 1.606 0.299 -0.104
O3 -1.417 0.610 -0.032
H4 1.625 0.954 0.648

Atom - Atom Distances (Å)
  Cl1 O2 O3 H4
Cl11.95881.64822.3937
O21.95883.03990.9974
O31.64823.03993.1362
H42.39370.99743.1362

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 103.294 O2 Cl1 O3 114.596
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability