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

using model chemistry: MP2=FULL/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-15.874036
Energy at 298.15K-15.874441
HF Energy-15.771892
Nuclear repulsion energy3.392205
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/cc-pCVTZ
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 2071 1970 0.00      
2 Σu 2283 2171 254.55      
3 Πu 726 691 355.88      
3 Πu 726 691 355.88      

Unscaled Zero Point Vibrational Energy (zpe) 2903.4 cm-1
Scaled (by 0.9511) Zero Point Vibrational Energy (zpe) 2761.4 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 MP2=FULL/cc-pCVTZ
B
4.75670

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

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 1.326
H3 0.000 0.000 -1.326

Atom - Atom Distances (Å)
  Be1 H2 H3
Be11.32601.3260
H21.32602.6520
H31.32602.6520

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