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

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

Conformer 2 (C2)

Jump to S1C1
Energy calculated at QCISD/aug-cc-pVDZ
 hartrees
Energy at 0K-166.135967
Energy at 298.15K-166.137330
HF Energy-165.674698
Nuclear repulsion energy48.174907
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 QCISD/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 3978 3854 17.40      
2 A 696 674 1.80      
3 A 574 556 76.98      
4 A 281 273 28.78      
5 A 201 195 149.98      
6 B 3977 3852 155.22      
7 B 1459 1413 390.05      
8 B 573 555 326.14      
9 B 265 257 67.18      

Unscaled Zero Point Vibrational Energy (zpe) 6001.7 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 5813.9 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 QCISD/aug-cc-pVDZ
ABC
16.19927 0.21982 0.21936

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.018
O2 0.000 1.455 -0.057
O3 0.000 -1.455 -0.057
H4 0.579 2.052 0.417
H5 -0.579 -2.052 0.417

Atom - Atom Distances (Å)
  Be1 O2 O3 H4 H5
Be11.45651.45652.16922.1692
O21.45652.90910.95743.5856
O31.45652.90913.58560.9574
H42.16920.95743.58564.2647
H52.16923.58560.95744.2647

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 126.722 Be1 O3 H5 126.722
O2 Be1 O3 174.098
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability