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All results from a given calculation for PO (Phosphorus monoxide)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-415.847395
Energy at 298.15K-415.847525
HF Energy-415.554500
Nuclear repulsion energy42.962863
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 MP3=FULL/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 Σ 2032 1893 3743.26      

Unscaled Zero Point Vibrational Energy (zpe) 1015.9 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 946.4 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 MP3=FULL/6-31+G**
B
0.73156

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.965
P2 0.000 0.000 0.515

Atom - Atom Distances (Å)
  O1 P2
O11.4797
P21.4797

picture of Phosphorus monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability