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All results from a given calculation for BeH (beryllium monohydride)

using model chemistry: MP2=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at MP2=FULL/TZVP
 hartrees
Energy at 0K-15.183668
Energy at 298.15K-15.182718
HF Energy-15.146302
Nuclear repulsion energy1.581067
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/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2143 2042 197.68      

Unscaled Zero Point Vibrational Energy (zpe) 1071.5 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 1020.8 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/TZVP
B
10.37594

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.268
H2 0.000 0.000 -1.071

Atom - Atom Distances (Å)
  Be1 H2
Be11.3388
H21.3388

picture of beryllium monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability