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

using model chemistry: HF/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 HF/TZVP
 hartrees
Energy at 0K-2574.931395
Energy at 298.15K-2574.929996
HF Energy-2574.931395
Nuclear repulsion energy133.323304
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 HF/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 712 647 0.81      

Unscaled Zero Point Vibrational Energy (zpe) 356.1 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 323.6 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 HF/TZVP
B
0.19928

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.614
P2 0.000 0.000 -1.351

Atom - Atom Distances (Å)
  As1 P2
As11.9647
P21.9647

picture of Arsenic monophosphide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.031      
2 P -0.031      


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 0.532 0.532
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.198 0.000 0.000
y 0.000 -31.198 0.000
z 0.000 0.000 -31.336
Traceless
 xyz
x 0.069 0.000 0.000
y 0.000 0.069 0.000
z 0.000 0.000 -0.138
Polar
3z2-r2-0.277
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 3.730 0.000 0.000
y 0.000 3.730 0.000
z 0.000 0.000 11.180


<r2> (average value of r2) Å2
<r2> 59.322
(<r2>)1/2 7.702