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

using model chemistry: MP2=FULL/3-21G

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=FULL/3-21G
 hartrees
Energy at 0K-15.702762
Energy at 298.15K-15.703172
HF Energy-15.673753
Nuclear repulsion energy3.342975
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=FULL/3-21G
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 2040 1948 0.00      
2 Σu 2280 2177 228.71      
3 Πu 738 705 269.01      
3 Πu 738 705 269.01      

Unscaled Zero Point Vibrational Energy (zpe) 2897.9 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2766.9 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 MP2=FULL/3-21G
B
4.61963

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

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 1.346
H3 0.000 0.000 -1.346

Atom - Atom Distances (Å)
  Be1 H2 H3
Be11.34551.3455
H21.34552.6910
H31.34552.6910

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