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

using model chemistry: QCISD(TQ)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C*V 2Σ

Conformer 1 (CS)

Jump to S1C2
Vibrational Frequencies calculated at QCISD(TQ)=FULL/6-31G*
Rotational Constants (cm-1) from geometry optimized at QCISD(TQ)=FULL/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C*V)

Jump to S1C1
Energy calculated at QCISD(TQ)=FULL/6-31G*
 hartrees
Energy at 0K-90.311463
Energy at 298.15K-90.310464
HF Energy-90.089484
Nuclear repulsion energy17.594611
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 QCISD(TQ)=FULL/6-31G*
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 4061 4061        
2 Σ 1357 1357        
3 Π 51 51        
3 Π 51 51        

Unscaled Zero Point Vibrational Energy (zpe) 2760.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2760.2 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 QCISD(TQ)=FULL/6-31G*
B
1.29109

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.352
Be2 0.000 0.000 -1.030
H3 0.000 0.000 1.305

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.38240.9533
Be21.38242.3357
H30.95332.3357

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