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

using model chemistry: B3LYP/3-21G

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 B3LYP/3-21G
 hartrees
Energy at 0K-2564.779618
Energy at 298.15K-2564.778136
HF Energy-2564.779618
Nuclear repulsion energy126.513123
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 B3LYP/3-21G
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 560 540 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 279.8 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 270.0 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 B3LYP/3-21G
B
0.17944

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.647
P2 0.000 0.000 -1.423

Atom - Atom Distances (Å)
  As1 P2
As12.0705
P22.0705

picture of Arsenic monophosphide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.119      
2 P -0.119      


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 0.954 0.954
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.934 0.000 0.000
y 0.000 -30.934 0.000
z 0.000 0.000 -33.511
Traceless
 xyz
x 1.289 0.000 0.000
y 0.000 1.289 0.000
z 0.000 0.000 -2.578
Polar
3z2-r2-5.155
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 2.737 0.000 0.000
y 0.000 2.737 0.000
z 0.000 0.000 10.988


<r2> (average value of r2) Å2
<r2> 64.066
(<r2>)1/2 8.004