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

using model chemistry: MP2/aug-cc-pVTZ

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

Conformer 2 (C2)

Jump to S1C1
Energy calculated at MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-166.273630
Energy at 298.15K-166.275052
HF Energy-165.724950
Nuclear repulsion energy48.656935
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/aug-cc-pVTZ
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 3987 3799 24.37      
2 A 731 696 1.87      
3 A 546 520 86.25      
4 A 315 300 30.46      
5 A 192 183 135.41      
6 B 3986 3798 207.51      
7 B 1512 1441 408.71      
8 B 543 517 323.52      
9 B 308 293 70.92      

Unscaled Zero Point Vibrational Energy (zpe) 6059.0 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 5773.6 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 MP2/aug-cc-pVTZ
ABC
17.44727 0.22453 0.22419

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.009
O2 0.000 1.437 -0.054
O3 0.000 -1.437 -0.054
H4 0.550 2.059 0.415
H5 -0.550 -2.059 0.415

Atom - Atom Distances (Å)
  Be1 O2 O3 H4 H5
Be11.43811.43812.16972.1697
O21.43812.87350.95413.5698
O31.43812.87353.56980.9541
H42.16970.95413.56984.2627
H52.16973.56980.95414.2627

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 129.060 Be1 O3 H5 129.060
O2 Be1 O3 174.992
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability