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

using model chemistry: B3LYP/6-311G*

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/6-311G*
 hartrees
Energy at 0K-2577.252326
Energy at 298.15K-2577.250881
HF Energy-2577.252326
Nuclear repulsion energy130.527336
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/6-311G*
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 623 602 0.81      

Unscaled Zero Point Vibrational Energy (zpe) 311.3 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 300.8 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 B3LYP/6-311G*
B
0.19101

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.627
P2 0.000 0.000 -1.380

Atom - Atom Distances (Å)
  As1 P2
As12.0068
P22.0068

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/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.001      
2 P -0.001      


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 0.518 0.518
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.159 0.000 0.000
y 0.000 -31.159 0.000
z 0.000 0.000 -30.978
Traceless
 xyz
x -0.090 0.000 0.000
y 0.000 -0.090 0.000
z 0.000 0.000 0.181
Polar
3z2-r20.361
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 3.798 0.000 0.000
y 0.000 3.798 0.000
z 0.000 0.000 11.582


<r2> (average value of r2) Å2
<r2> 60.955
(<r2>)1/2 7.807