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

using model chemistry: CCD/TZVP

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 CCD/TZVP
 hartrees
Energy at 0K-528.130214
Energy at 298.15K-528.130124
HF Energy-527.935143
Nuclear repulsion energy5.707962
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 CCD/TZVP
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 4447 4215 0.07      
2 Σ 58 55 0.01      
3 Π 89 85 0.01      
3 Π 89 85 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 2341.9 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 2220.1 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 CCD/TZVP
B
0.58700

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ar1 0.000 0.000 0.385
H2 0.000 0.000 -3.094
H3 0.000 0.000 -3.836

Atom - Atom Distances (Å)
  Ar1 H2 H3
Ar13.47904.2208
H23.47900.7419
H34.22080.7419

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