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

using model chemistry: CCSD=FULL/cc-pVQZ

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

Conformer 2 (C2)

Jump to S1C1
Energy calculated at CCSD=FULL/cc-pVQZ
 hartrees
Energy at 0K-166.402809
Energy at 298.15K-166.404223
HF Energy-165.736405
Nuclear repulsion energy49.238110
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 CCSD=FULL/cc-pVQZ
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 4066 4066 26.17      
2 A 759 759 1.84      
3 A 541 541 101.52      
4 A 310 310 33.36      
5 A 199 199 138.33      
6 B 4064 4064 194.62      
7 B 1569 1569 407.74      
8 B 533 533 346.17      
9 B 298 298 76.65      

Unscaled Zero Point Vibrational Energy (zpe) 6169.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6169.9 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 CCSD=FULL/cc-pVQZ
ABC
18.51440 0.22999 0.22976

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -0.001
O2 0.000 1.418 -0.052
O3 0.000 -1.418 -0.052
H4 0.526 2.050 0.416
H5 -0.526 -2.050 0.416

Atom - Atom Distances (Å)
  Be1 O2 O3 H4 H5
Be11.41911.41912.15712.1571
O21.41912.83640.94573.5389
O31.41912.83643.53890.9457
H42.15710.94573.53894.2329
H52.15713.53890.94574.2329

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 130.548 Be1 O3 H5 130.548
O2 Be1 O3 175.945
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability