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All results from a given calculation for Be(OH)2 (Beryllium hydroxide)

using model chemistry: ROMP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C2 1A

Conformer 1 (C2V)

Jump to S1C2
Vibrational Frequencies calculated at ROMP2/6-311G**
Rotational Constants (cm-1) from geometry optimized at ROMP2/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1
Energy calculated at ROMP2/6-311G**
 hartrees
Energy at 0K-166.150233
Energy at 298.15K-166.151906
HF Energy-165.698247
Nuclear repulsion energy48.832802
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 ROMP2/6-311G**
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 4016 4016        
2 A 742 742        
3 A 647 647        
4 A 339 339        
5 A 250 250        
6 B 4013 4013        
7 B 1539 1539        
8 B 616 616        
9 B 336 336        

Unscaled Zero Point Vibrational Energy (zpe) 6248.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6248.4 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 ROMP2/6-311G**
ABC
13.86172 0.22740 0.22679

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -0.037
O2 0.000 1.436 -0.060
O3 0.000 -1.436 -0.060
H4 0.530 1.943 0.551
H5 -0.530 -1.943 0.551

Atom - Atom Distances (Å)
  Be1 O2 O3 H4 H5
Be11.43611.43612.09822.0982
O21.43612.87180.95453.4743
O31.43612.87183.47430.9545
H42.09820.95453.47434.0279
H52.09823.47430.95454.0279

picture of Beryllium hydroxide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Be1 O2 H4 121.414 Be1 O3 H5 121.414
O2 Be1 O3 178.222
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.582      
2 O -0.567      
3 O -0.567      
4 H 0.276      
5 H 0.276      


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> 51.636
(<r2>)1/2 7.186