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

using model chemistry: QCISD/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-528.132432
Energy at 298.15K-528.132519
HF Energy-527.929497
Nuclear repulsion energy6.005467
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/aug-cc-pVDZ
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 4341 4205 0.33      
2 Σ 77 74 0.02      
3 Π 130 126 0.05      
3 Π 130 126 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 2339.2 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 2266.0 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/aug-cc-pVDZ
B
0.66011

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ar1 0.000 0.000 0.363
H2 0.000 0.000 -2.884
H3 0.000 0.000 -3.645

Atom - Atom Distances (Å)
  Ar1 H2 H3
Ar13.24644.0080
H23.24640.7616
H34.00800.7616

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