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

using model chemistry: MP2/6-311G*

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 MP2/6-311G*
 hartrees
Energy at 0K-15.808238
Energy at 298.15K-15.808648
HF Energy-15.768961
Nuclear repulsion energy3.371313
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 MP2/6-311G*
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 2056 1954 0.00      
2 Σu 2274 2161 246.60      
3 Πu 740 703 324.22      
3 Πu 740 703 324.22      

Unscaled Zero Point Vibrational Energy (zpe) 2904.6 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2760.2 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 MP2/6-311G*
B
4.69829

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

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 1.334
H3 0.000 0.000 -1.334

Atom - Atom Distances (Å)
  Be1 H2 H3
Be11.33421.3342
H21.33422.6684
H31.33422.6684

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