return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

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

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-pVQZ
 hartrees
Energy at 0K-15.876668
Energy at 298.15K-15.877046
HF Energy-15.772984
Nuclear repulsion energy3.390053
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-pVQZ
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 2035 1965        
2 Σu 2238 2161        
3 Πu 699 675        
3 Πu 699 675        

Unscaled Zero Point Vibrational Energy (zpe) 2835.4 cm-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 2737.9 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-pVQZ
B
4.75649

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

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