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All results from a given calculation for O3 (Ozone)

using model chemistry: QCISD(TQ)=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(TQ)=FULL/cc-pVDZ
 hartrees
Energy at 0K-224.915734
Energy at 298.15K-224.916703
HF Energy-224.261652
Nuclear repulsion energy68.351925
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 QCISD(TQ)=FULL/cc-pVDZ
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 1134 1134        
2 A1 710 710        
3 B2 1053 1053        

Unscaled Zero Point Vibrational Energy (zpe) 1448.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1448.5 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 QCISD(TQ)=FULL/cc-pVDZ
ABC
3.47231 0.44323 0.39305

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.450
O2 0.000 1.090 -0.225
O3 0.000 -1.090 -0.225

Atom - Atom Distances (Å)
  O1 O2 O3
O11.28231.2823
O21.28232.1808
O31.28232.1808

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 116.500
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability