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

using model chemistry: CCD/6-31+G**

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 CCD/6-31+G**
 hartrees
Energy at 0K-2572.942062
Energy at 298.15K-2572.940618
HF Energy-2572.714398
Nuclear repulsion energy130.556513
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 CCD/6-31+G**
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 625 589 0.26      

Unscaled Zero Point Vibrational Energy (zpe) 312.6 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 294.6 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 CCD/6-31+G**
B
0.19110

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.627
P2 0.000 0.000 -1.379

Atom - Atom Distances (Å)
  As1 P2
As12.0064
P22.0064

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