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

using model chemistry: M06-2X/6-31G(2df,p)

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 M06-2X/6-31G(2df,p)
 hartrees
Energy at 0K-2575.226459
Energy at 298.15K-2575.225043
HF Energy-2575.226459
Nuclear repulsion energy132.906099
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 M06-2X/6-31G(2df,p)
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 678 646 0.22      

Unscaled Zero Point Vibrational Energy (zpe) 338.9 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 322.8 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 M06-2X/6-31G(2df,p)
B
0.19804

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.616
P2 0.000 0.000 -1.355

Atom - Atom Distances (Å)
  As1 P2
As11.9709
P21.9709

picture of Arsenic monophosphide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.107      
2 P -0.107      


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 0.285 0.285
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.665 0.000 0.000
y 0.000 -30.665 0.000
z 0.000 0.000 -29.984
Traceless
 xyz
x -0.340 0.000 0.000
y 0.000 -0.340 0.000
z 0.000 0.000 0.681
Polar
3z2-r21.362
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 5.315 0.000 0.000
y 0.000 5.315 0.000
z 0.000 0.000 10.642


<r2> (average value of r2) Å2
<r2> 59.069
(<r2>)1/2 7.686