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

using model chemistry: CCSD=FULL/aug-cc-pVQZ

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=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-15.877035
Energy at 298.15K-15.877420
HF Energy-15.772995
Nuclear repulsion energy3.391281
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=FULL/aug-cc-pVQZ
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 2036 2036 0.00      
2 Σu 2233 2233 245.08      
3 Πu 706 706 339.66      
3 Πu 706 706 339.66      

Unscaled Zero Point Vibrational Energy (zpe) 2840.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2840.6 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=FULL/aug-cc-pVQZ
B
4.75410

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVQZ

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 1.326
H3 0.000 0.000 -1.326

Atom - Atom Distances (Å)
  Be1 H2 H3
Be11.32631.3263
H21.32632.6527
H31.32632.6527

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