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

using model chemistry: QCISD(TQ)=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD(TQ)=FULL/aug-cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/aug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C*V)

Jump to S1C1
Energy calculated at QCISD(TQ)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-90.460334
Energy at 298.15K-90.460074
HF Energy-90.137998
Nuclear repulsion energy17.716386
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/aug-cc-pVTZ
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 4140 4140        
2 Σ 1348 1348        
3 Π 284 284        
3 Π 284 284        

Unscaled Zero Point Vibrational Energy (zpe) 3027.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3027.9 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/aug-cc-pVTZ
B
1.30661

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.351
Be2 0.000 0.000 -1.024
H3 0.000 0.000 1.294

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.37490.9431
Be21.37492.3180
H30.94312.3180

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