return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B3LYP/CEP-31G

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/CEP-31G
 hartrees
Energy at 0K-12.711575
Energy at 298.15K-12.710095
HF Energy-12.711575
Nuclear repulsion energy6.332287
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/CEP-31G
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 566 548 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 282.9 cm-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 273.9 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 B3LYP/CEP-31G
B
0.17624

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.653
P2 0.000 0.000 -1.436

Atom - Atom Distances (Å)
  As1 P2
As12.0892
P22.0892

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/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.033      
2 P -0.033      


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 0.638 0.638
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.009 0.000 0.000
y 0.000 -26.009 0.000
z 0.000 0.000 -27.945
Traceless
 xyz
x 0.968 0.000 0.000
y 0.000 0.968 0.000
z 0.000 0.000 -1.936
Polar
3z2-r2-3.873
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 2.309 0.000 0.000
y 0.000 2.309 0.000
z 0.000 0.000 11.773


<r2> (average value of r2) Å2
<r2> 29.094
(<r2>)1/2 5.394