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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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 MP2=FULL/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1
Energy calculated at MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-166.136219
Energy at 298.15K-166.137516
HF Energy-165.675140
Nuclear repulsion energy48.563583
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 MP2=FULL/aug-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 3980 3858 19.14      
2 A 693 672 1.43      
3 A 530 514 84.02      
4 A 287 278 18.27      
5 A 191 185 158.54      
6 B 3979 3856 205.70      
7 B 1471 1426 401.46      
8 B 528 512 332.04      
9 B 265 257 59.94      

Unscaled Zero Point Vibrational Energy (zpe) 5962.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 5778.7 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 MP2=FULL/aug-cc-pVDZ
ABC
17.39107 0.22399 0.22352

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.028
O2 0.000 1.438 -0.056
O3 0.000 -1.438 -0.056
H4 0.563 2.070 0.392
H5 -0.563 -2.070 0.392

Atom - Atom Distances (Å)
  Be1 O2 O3 H4 H5
Be11.44041.44042.17562.1756
O21.44042.87590.95763.5808
O31.44042.87593.58080.9576
H42.17560.95763.58084.2898
H52.17563.58080.95764.2898

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 129.138 Be1 O3 H5 129.138
O2 Be1 O3 173.280
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability