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

using model chemistry: MP2=FULL/cc-pCVDZ

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/cc-pCVDZ
 hartrees
Energy at 0K-15.209080
Energy at 298.15K-15.208130
HF Energy-15.149970
Nuclear repulsion energy1.568812
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/cc-pCVDZ
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 2090 1995 140.70      

Unscaled Zero Point Vibrational Energy (zpe) 1045.0 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 997.7 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/cc-pCVDZ
B
10.21572

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.270
H2 0.000 0.000 -1.079

Atom - Atom Distances (Å)
  Be1 H2
Be11.3492
H21.3492

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