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All results from a given calculation for As2 (Arsenic diatomic)

using model chemistry: HF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-4468.320712
Energy at 298.15K-4468.317153
Nuclear repulsion energy279.145612
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 HF/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 Σg 510 461 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 255.0 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 230.6 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 HF/6-311G*
B
0.10559

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 1.032
As2 0.000 0.000 -1.032

Atom - Atom Distances (Å)
  As1 As2
As12.0644
As22.0644

picture of Arsenic diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.000      
2 As 0.000      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.319 0.000 0.000
y 0.000 -36.319 0.000
z 0.000 0.000 -35.247
Traceless
 xyz
x -0.536 0.000 0.000
y 0.000 -0.536 0.000
z 0.000 0.000 1.072
Polar
3z2-r22.143
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 4.444 0.000 0.000
y 0.000 4.444 0.000
z 0.000 0.000 12.778


<r2> (average value of r2) Å2
<r2> 92.781
(<r2>)1/2 9.632