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

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

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/aug-cc-pVTZ
 hartrees
Energy at 0K-15.865603
Energy at 298.15K-15.865951
HF Energy-15.771838
Nuclear repulsion energy3.406295
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/aug-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 Σg 2067 1992        
2 Σu 2199 2119        
3 Πu 665 641        
3 Πu 665 641        

Unscaled Zero Point Vibrational Energy (zpe) 2797.2 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 2695.7 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/aug-cc-pVTZ
B
4.80219

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

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 1.320
H3 0.000 0.000 -1.320

Atom - Atom Distances (Å)
  Be1 H2 H3
Be11.31971.3197
H21.31972.6394
H31.31972.6394

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