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

using model chemistry: MP2=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-490.981980
Energy at 298.15K-490.983143
Nuclear repulsion energy95.714192
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 MP2=FULL/aug-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 1048 1016 15.50      
2 A1 387 375 36.06      
3 B2 1640 1589 859.58      

Unscaled Zero Point Vibrational Energy (zpe) 1537.1 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1489.7 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 MP2=FULL/aug-cc-pVDZ
ABC
3.43664 0.26480 0.24585

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.288
O2 0.000 1.411 -0.270
O3 0.000 -1.411 -0.270

Atom - Atom Distances (Å)
  P1 O2 O3
P11.51721.5172
O21.51722.8214
O31.51722.8214

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 136.816
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability