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

using model chemistry: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-15.839024
Energy at 298.15K-15.839396
HF Energy-15.770645
Nuclear repulsion energy3.381960
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 CCD/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 2051 1959 0.00      
2 Σu 2264 2162 237.45      
3 Πu 693 661 339.22      
3 Πu 693 661 339.22      

Unscaled Zero Point Vibrational Energy (zpe) 2850.2 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2722.3 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 CCD/6-311G**
B
4.72801

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.330
H3 0.000 0.000 -1.330

Atom - Atom Distances (Å)
  Be1 H2 H3
Be11.33001.3300
H21.33002.6600
H31.33002.6600

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