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All results from a given calculation for O3 (Ozone)

using model chemistry: MP4/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 MP4/cc-pVDZ
 hartrees
Energy at 0K-224.921661
Energy at 298.15K-224.922656
HF Energy-224.255969
Nuclear repulsion energy67.564227
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 MP4/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 1111 1074        
2 A1 693 671        
3 B2 1544 1492        

Unscaled Zero Point Vibrational Energy (zpe) 1673.7 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 1618.3 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 MP4/cc-pVDZ
ABC
3.49005 0.42980 0.38267

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.449
O2 0.000 1.107 -0.224
O3 0.000 -1.107 -0.224

Atom - Atom Distances (Å)
  O1 O2 O3
O11.29581.2958
O21.29582.2146
O31.29582.2146

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 117.416
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability