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All results from a given calculation for AsP (Arsenic monophosphide)

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-2575.141329
Energy at 298.15K-2575.139839
HF Energy-2574.899110
Nuclear repulsion energy127.499193
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/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 Σ 548 522 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 273.9 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 260.8 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/cc-pVDZ
B
0.18225

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.642
P2 0.000 0.000 -1.412

Atom - Atom Distances (Å)
  As1 P2
As12.0545
P22.0545

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