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All results from a given calculation for BeH2 (beryllium dihydride)

using model chemistry: MP2=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at MP2=FULL/TZVP
 hartrees
Energy at 0K-15.826541
Energy at 298.15K-15.826976
HF Energy-15.767923
Nuclear repulsion energy3.394055
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 MP2=FULL/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 Σg 2094 1995 0.00      
2 Σu 2324 2214 325.56      
3 Πu 767 731 296.52      
3 Πu 767 731 296.52      

Unscaled Zero Point Vibrational Energy (zpe) 2976.6 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 2835.8 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 MP2=FULL/TZVP
B
4.76189

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.000
H2 0.000 0.000 1.325
H3 0.000 0.000 -1.325

Atom - Atom Distances (Å)
  Be1 H2 H3
Be11.32531.3253
H21.32532.6505
H31.32532.6505

picture of beryllium dihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Be1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability