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

using model chemistry: LSDA/TZVP

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 LSDA/TZVP
 hartrees
Energy at 0K-2573.700484
Energy at 298.15K-2573.699040
HF Energy-2573.700484
Nuclear repulsion energy130.887440
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 LSDA/TZVP
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 621 614 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 310.5 cm-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 306.9 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 LSDA/TZVP
B
0.19207

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.625
P2 0.000 0.000 -1.376

Atom - Atom Distances (Å)
  As1 P2
As12.0013
P22.0013

picture of Arsenic monophosphide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.035      
2 P -0.035      


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 0.454 0.454
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.516 0.000 0.000
y 0.000 -30.516 0.000
z 0.000 0.000 -30.417
Traceless
 xyz
x -0.050 0.000 0.000
y 0.000 -0.050 0.000
z 0.000 0.000 0.099
Polar
3z2-r20.198
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 3.702 0.000 0.000
y 0.000 3.702 0.000
z 0.000 0.000 11.131


<r2> (average value of r2) Å2
<r2> 60.342
(<r2>)1/2 7.768