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

using model chemistry: PBE1PBE/6-31G*

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 PBE1PBE/6-31G*
 hartrees
Energy at 0K-2574.631624
Energy at 298.15K-2574.630193
HF Energy-2574.631624
Nuclear repulsion energy131.928016
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 PBE1PBE/6-31G*
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 651 618 0.85      

Unscaled Zero Point Vibrational Energy (zpe) 325.4 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 309.2 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 PBE1PBE/6-31G*
B
0.19513

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.620
P2 0.000 0.000 -1.365

Atom - Atom Distances (Å)
  As1 P2
As11.9855
P21.9855

picture of Arsenic monophosphide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As -0.066      
2 P 0.066      


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 0.519 0.519
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.458 0.000 0.000
y 0.000 -30.458 0.000
z 0.000 0.000 -30.548
Traceless
 xyz
x 0.045 0.000 0.000
y 0.000 0.045 0.000
z 0.000 0.000 -0.090
Polar
3z2-r2-0.180
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 3.974 0.000 0.000
y 0.000 3.974 0.000
z 0.000 0.000 10.687


<r2> (average value of r2) Å2
<r2> 59.696
(<r2>)1/2 7.726