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All results from a given calculation for O3 (Ozone)

using model chemistry: QCISD(T)/6-31+G**

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(T)/6-31+G**
 hartrees
Energy at 0K-224.895872
Energy at 298.15K-224.896786
HF Energy-224.245679
Nuclear repulsion energy67.472580
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(T)/6-31+G**
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 1103 1036        
2 A1 674 633        
3 B2 895 840        

Unscaled Zero Point Vibrational Energy (zpe) 1335.9 cm-1
Scaled (by 0.939) Zero Point Vibrational Energy (zpe) 1254.4 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(T)/6-31+G**
ABC
3.43457 0.43009 0.38223

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.452
O2 0.000 1.107 -0.226
O3 0.000 -1.107 -0.226

Atom - Atom Distances (Å)
  O1 O2 O3
O11.29831.2983
O21.29832.2138
O31.29832.2138

picture of Ozone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 O1 O3 116.990
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability