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All results from a given calculation for H2Ar (H2 Ar dimer)

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 C*V 1Σ
Energy calculated at HF/6-311G**
 hartrees
Energy at 0K-527.939134
Energy at 298.15K-527.938750
HF Energy-527.939134
Nuclear repulsion energy4.976055
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 Σ 4595 4174 0.01      
2 Σ 18 17 0.00      
3 Π 32 29 0.00      
3 Π 32 29 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2338.8 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 2124.8 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 HF/6-311G**
B
0.42976

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ar1 0.000 0.000 0.451
H2 0.000 0.000 -3.687
H3 0.000 0.000 -4.423

Atom - Atom Distances (Å)
  Ar1 H2 H3
Ar14.13784.8733
H24.13780.7355
H34.87330.7355

picture of H2 Ar dimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Ar1 H2 H3 180.000 Ar1 H3 H2 0.000
H2 Ar1 H3 0.000
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 Ar 0.000      
2 H -0.001      
3 H 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 0.008 0.008
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.711 0.000 0.000
y 0.000 -13.711 0.000
z 0.000 0.000 -13.139
Traceless
 xyz
x -0.286 0.000 0.000
y 0.000 -0.286 0.000
z 0.000 0.000 0.571
Polar
3z2-r21.142
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 0.673 0.000 0.000
y 0.000 0.673 0.000
z 0.000 0.000 1.538


<r2> (average value of r2) Å2
<r2> 45.255
(<r2>)1/2 6.727