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

using model chemistry: TPSSh/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/6-311G*
 hartrees
Energy at 0K-166.549497
Energy at 298.15K 
HF Energy-166.549497
Nuclear repulsion energy48.884570
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 TPSSh/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 A1 3945 3800 32.36      
2 A1 747 719 14.71      
3 A1 584 562 162.65      
4 A1 316 305 7.98      
5 A2 200i 193i 0.00      
6 B1 372 359 93.09      
7 B2 3943 3798 107.02      
8 B2 1529 1473 331.58      
9 B2 469 452 338.82      

Unscaled Zero Point Vibrational Energy (zpe) 5852.9 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 5637.6 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 TPSSh/6-311G*
ABC
17.64153 0.22835 0.22543

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.034
O2 0.000 1.428 0.071
O3 0.000 -1.428 0.071
H4 0.000 2.067 -0.638
H5 0.000 -2.067 -0.638

Atom - Atom Distances (Å)
  Be1 O2 O3 H4 H5
Be11.42831.42832.17362.1736
O21.42832.85550.95543.5663
O31.42832.85553.56630.9554
H42.17360.95543.56634.1344
H52.17363.56630.95544.1344

picture of Beryllium hydroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Be1 O2 H4 130.491 Be1 O3 H5 130.491
O2 Be1 O3 176.957
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.514      
2 O -0.679      
3 O -0.679      
4 H 0.423      
5 H 0.423      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -2.622 2.622
CHELPG        
AIM        
ESP        


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 2.209 0.000 0.000
y 0.000 3.750 0.000
z 0.000 0.000 2.393


<r2> (average value of r2) Å2
<r2> 51.606
(<r2>)1/2 7.184