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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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 B2PLYP=FULL/cc-pVTZ
 hartrees
Energy at 0K-528.593390
Energy at 298.15K-528.593185
HF Energy-528.507906
Nuclear repulsion energy5.594408
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 B2PLYP=FULL/cc-pVTZ
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 4468 4270 0.10      
2 Σ 39 37 0.01      
3 Π 68 65 0.02      
3 Π 68 65 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 2321.4 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 2218.8 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 B2PLYP=FULL/cc-pVTZ
B
0.56098

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ar1 0.000 0.000 0.394
H2 0.000 0.000 -3.175
H3 0.000 0.000 -3.915

Atom - Atom Distances (Å)
  Ar1 H2 H3
Ar13.56924.3091
H23.56920.7399
H34.30910.7399

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