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

using model chemistry: CCSD(T)/aug-cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at CCSD(T)/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-609.820106
Energy at 298.15K 
HF Energy-609.082477
Nuclear repulsion energy110.535442
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 CCSD(T)/aug-cc-pV(T+d)Z
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 959 959        
2 A1 444 444        
3 B2 1124 1124        

Unscaled Zero Point Vibrational Energy (zpe) 1263.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1263.3 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 CCSD(T)/aug-cc-pV(T+d)Z
ABC
1.70332 0.32888 0.27566

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.373
O2 0.000 1.266 -0.396
O3 0.000 -1.266 -0.396

Atom - Atom Distances (Å)
  Cl1 O2 O3
Cl11.48151.4815
O21.48152.5316
O31.48152.5316

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 117.397
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability