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All results from a given calculation for BeOH (beryllium monohydroxide)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description

Conformer 1 (CS)

Jump to S1C2
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.042359
HF Energy-0.042359
Nuclear repulsion energy18.941472
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 PM3
Rotational Constants (cm-1) from geometry optimized at PM3
ABC
26.16079 1.31858 1.25531

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.065 -0.410 0.000
Be2 0.065 1.026 0.000
H3 -0.780 -0.825 0.000

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.43650.9417
Be21.43652.0350
H30.94172.0350

picture of beryllium monohydroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Be2 O1 H3 116.117
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C*V)

Jump to S1C1
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.030648
HF Energy-0.030648
Nuclear repulsion energy19.116280
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 PM3
Rotational Constants (cm-1) from geometry optimized at PM3
B
1.34779

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.346
Be2 0.000 0.000 -1.009
H3 0.000 0.000 1.266

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.35520.9198
Be21.35522.2750
H30.91982.2750

picture of beryllium monohydroxide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Be2 O1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability