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

using model chemistry: MP2/6-31G

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 MP2/6-31G
 hartrees
Energy at 0K-2572.614449
Energy at 298.15K-2572.612870
HF Energy-2572.457911
Nuclear repulsion energy122.014950
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 MP2/6-31G
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 436 417 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 218.1 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 208.6 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 MP2/6-31G
B
0.16691

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.671
P2 0.000 0.000 -1.476

Atom - Atom Distances (Å)
  As1 P2
As12.1468
P22.1468

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