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

using model chemistry: MP2/6-31+G**

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 MP2/6-31+G**
 hartrees
Energy at 0K-15.816681
Energy at 298.15K-15.817085
HF Energy-15.767751
Nuclear repulsion energy3.388160
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 MP2/6-31+G**
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 2101 1976 0.00      
2 Σu 2318 2180 289.05      
3 Πu 731 688 315.56      
3 Πu 731 688 315.56      

Unscaled Zero Point Vibrational Energy (zpe) 2940.2 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 2765.5 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 MP2/6-31+G**
B
4.74536

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

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 1.328
H3 0.000 0.000 -1.328

Atom - Atom Distances (Å)
  Be1 H2 H3
Be11.32761.3276
H21.32762.6551
H31.32762.6551

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