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

using model chemistry: ROMP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/cc-pVDZ
 hartrees
Energy at 0K-90.316141
Energy at 298.15K-90.315951
HF Energy-90.102181
Nuclear repulsion energy17.219871
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 ROMP2/cc-pVDZ
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' 4005 4005 0.00      
2 A' 1239 1239 0.00      
3 A' 350 350 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2796.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2796.9 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 ROMP2/cc-pVDZ
ABC
38.21425 1.28257 1.24092

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.055 -0.391 0.000
Be2 0.055 1.040 0.000
H3 -0.657 -1.032 0.000

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.43050.9586
Be21.43052.1910
H30.95862.1910

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 132.006
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.344      
2 Be 0.164      
3 H 0.180      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 14.410
(<r2>)1/2 3.796