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

using model chemistry: CCSD(T)=FULL/cc-pCVDZ

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 CCSD(T)=FULL/cc-pCVDZ
 hartrees
Energy at 0K-15.871004
Energy at 298.15K-15.871410
HF Energy-15.767674
Nuclear repulsion energy3.365281
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 CCSD(T)=FULL/cc-pCVDZ
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 2028 1965        
2 Σu 2248 2178        
3 Πu 725 702        
3 Πu 725 702        

Unscaled Zero Point Vibrational Energy (zpe) 2863.1 cm-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 2773.7 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 CCSD(T)=FULL/cc-pCVDZ
B
4.68721

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pCVDZ

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 1.336
H3 0.000 0.000 -1.336

Atom - Atom Distances (Å)
  Be1 H2 H3
Be11.33581.3358
H21.33582.6716
H31.33582.6716

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