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

using model chemistry: B3PW91/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 B3PW91/cc-pVDZ
 hartrees
Energy at 0K-2577.178533
Energy at 298.15K-2577.177099
HF Energy-2577.178533
Nuclear repulsion energy130.725514
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 B3PW91/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 639 617 0.27      

Unscaled Zero Point Vibrational Energy (zpe) 319.7 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 308.5 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 B3PW91/cc-pVDZ
B
0.19159

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.626
P2 0.000 0.000 -1.378

Atom - Atom Distances (Å)
  As1 P2
As12.0038
P22.0038

picture of Arsenic monophosphide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.058      
2 P -0.058      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.503 0.503
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.345 0.000 0.000
y 0.000 -30.345 0.000
z 0.000 0.000 -30.132
Traceless
 xyz
x -0.106 0.000 0.000
y 0.000 -0.106 0.000
z 0.000 0.000 0.213
Polar
3z2-r20.425
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.666 0.000 0.000
y 0.000 3.666 0.000
z 0.000 0.000 10.568


<r2> (average value of r2) Å2
<r2> 60.314
(<r2>)1/2 7.766