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

using model chemistry: ROMP2/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-90.406863
Energy at 298.15K-90.406624
HF Energy-90.135231
Nuclear repulsion energy17.472932
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 ROMP2/6-311+G(3df,2p)
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' 4063 4063 0.00      
2 A' 1269 1269 0.00      
3 A' 304 304 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2817.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2817.8 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 ROMP2/6-311+G(3df,2p)
ABC
63.19792 1.30157 1.27531

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.043 -0.373 0.000
Be2 0.043 1.030 0.000
H3 -0.517 -1.139 0.000

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.40300.9495
Be21.40302.2406
H30.94952.2406

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 143.813
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.346      
2 Be 0.148      
3 H 0.198      


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> 14.313
(<r2>)1/2 3.783