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All results from a given calculation for PSe (Phosphorus monoselenide)

using model chemistry: MP2/aug-cc-pVTZ

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 MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-2740.972780
Energy at 298.15K-2740.971329
HF Energy-2740.630386
Nuclear repulsion energy131.752215
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/aug-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
Σ 607 578 20.49      

Unscaled Zero Point Vibrational Energy (zpe) 303.5 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 289.2 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 MP2/aug-cc-pVTZ
B
0.17998

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 -1.421
Se2 0.000 0.000 0.627

Atom - Atom Distances (Å)
  P1 Se2
P12.0484
Se22.0484

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