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

using model chemistry: CCD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCD/Def2TZVPP
 hartrees
Energy at 0K-90.405857
Energy at 298.15K-90.405724
HF Energy-90.136660
Nuclear repulsion energy17.440230
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 CCD/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 4081 4081 130.66      
2 A' 1260 1260 123.71      
3 A' 404 404 176.44      

Unscaled Zero Point Vibrational Energy (zpe) 2872.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2872.0 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 CCD/Def2TZVPP
ABC
43.90463 1.30951 1.27159

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.051 -0.382 0.000
Be2 0.051 1.029 0.000
H3 -0.615 -1.055 0.000

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.41100.9468
Be21.41102.1873
H30.94682.1873

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 135.234
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability