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

using model chemistry: CCSD(T)/6-311G*

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)/6-311G*
 hartrees
Energy at 0K-15.822192
Energy at 298.15K-15.822580
HF Energy-15.768924
Nuclear repulsion energy3.352183
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)/6-311G*
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 2003 1928        
2 Σu 2220 2136        
3 Πu 714 687        
3 Πu 714 687        

Unscaled Zero Point Vibrational Energy (zpe) 2825.3 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 2719.6 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)/6-311G*
B
4.65080

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

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 1.341
H3 0.000 0.000 -1.341

Atom - Atom Distances (Å)
  Be1 H2 H3
Be11.34101.3410
H21.34102.6820
H31.34102.6820

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability