return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: ROMP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-88.940794
Energy at 298.15K-88.940715
HF Energy-88.872738
Nuclear repulsion energy18.175405
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/STO-3G
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' 4231 4231 0.00      
2 A' 1715 1715 0.00      
3 A' 498 498 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3221.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3221.6 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/STO-3G
B
1.41605

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 -0.326 0.000
Be2 0.000 0.981 0.000
H3 -0.000 -1.311 0.000

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.30730.9849
Be21.30732.2921
H30.98492.2921

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 179.982
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.390      
2 Be 0.148      
3 H 0.242      


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> 12.460
(<r2>)1/2 3.530