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All results from a given calculation for OClO (Chlorine dioxide)

using model chemistry: MP2=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at MP2=FULL/STO-3G
 hartrees
Energy at 0K-602.033462
Energy at 298.15K 
HF Energy-601.929249
Nuclear repulsion energy90.958370
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=FULL/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1962 1744 1110.71 409624.60 0.13 0.23
2 A1 202 180 1.75 10.41 0.21 0.35
3 B2 965 858 85.19 21340.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1564.5 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 1390.7 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 MP2=FULL/STO-3G
ABC
0.81012 0.25575 0.19438

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.541
O2 0.000 1.435 -0.575
O3 0.000 -1.435 -0.575

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.81831.8183
O21.81832.8709
O31.81832.8709

picture of Chlorine dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Cl1 O3 104.271
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability