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All results from a given calculation for PO2 (Phosphorus dioxide)

using model chemistry: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-491.166235
Energy at 298.15K-491.167381
Nuclear repulsion energy97.134115
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-pVTZ
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 1023 992        
2 A1 378 367        
3 B2 1476 1430        

Unscaled Zero Point Vibrational Energy (zpe) 1438.5 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1394.2 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-pVTZ
ABC
3.33505 0.27498 0.25403

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.293
O2 0.000 1.384 -0.274
O3 0.000 -1.384 -0.274

Atom - Atom Distances (Å)
  P1 O2 O3
P11.49591.4959
O21.49592.7687
O31.49592.7687

picture of Phosphorus dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 P1 O3 135.472
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability