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

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-2572.929381
Energy at 298.15K-2572.927928
HF Energy-2572.698235
Nuclear repulsion energy130.106154
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/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 613 584 0.46      

Unscaled Zero Point Vibrational Energy (zpe) 306.4 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 291.7 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/6-31G*
B
0.18978

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.629
P2 0.000 0.000 -1.384

Atom - Atom Distances (Å)
  As1 P2
As12.0133
P22.0133

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