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

using model chemistry: QCISD(TQ)=FULL/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 QCISD(TQ)=FULL/6-31G*
 hartrees
Energy at 0K-528.084806
Energy at 298.15K-528.084705
HF Energy-527.900369
Nuclear repulsion energy5.689651
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 QCISD(TQ)=FULL/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 4369 4369        
2 Σ 54 54        
3 Π 90 90        
3 Π 90 90        

Unscaled Zero Point Vibrational Energy (zpe) 2301.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2301.4 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 QCISD(TQ)=FULL/6-31G*
B
0.58352

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ar1 0.000 0.000 0.386
H2 0.000 0.000 -3.102
H3 0.000 0.000 -3.848

Atom - Atom Distances (Å)
  Ar1 H2 H3
Ar13.48824.2343
H23.48820.7462
H34.23430.7462

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