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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-90.338048
Energy at 298.15K-90.337793
HF Energy-90.116590
Nuclear repulsion energy17.503798
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 MP2/6-311G*
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' 4062 3860 160.77      
2 A' 1294 1230 95.66      
3 A' 292 277 234.60      

Unscaled Zero Point Vibrational Energy (zpe) 2823.6 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2683.3 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 MP2/6-311G*
ABC
67.93665 1.30480 1.28021

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.050 -0.379 0.000
Be2 0.050 1.028 0.000
H3 -0.597 -1.077 0.000

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.40670.9518
Be21.40672.2020
H30.95182.2020

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 137.182
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability