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

using model chemistry: QCISD(T)/cc-pV(T+d)Z

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 QCISD(T)/cc-pV(T+d)Z
 hartrees
Energy at 0K-416.007485
Energy at 298.15K-416.007592
HF Energy-415.622714
Nuclear repulsion energy42.645580
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)/cc-pV(T+d)Z
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 1219 1219        

Unscaled Zero Point Vibrational Energy (zpe) 609.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 609.4 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)/cc-pV(T+d)Z
B
0.72093

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pV(T+d)Z

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.971
P2 0.000 0.000 0.518

Atom - Atom Distances (Å)
  O1 P2
O11.4889
P21.4889

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