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

using model chemistry: QCISD(TQ)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(TQ)/cc-pVTZ
 hartrees
Energy at 0K-166.278436
Energy at 298.15K 
HF Energy-165.719999
Nuclear repulsion energy48.846190
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(TQ)/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 A1 4004 4004        
2 A1 748 748        
3 A1 603 603        
4 A1 301 301        
5 A2 217i 217i        
6 B1 343 343        
7 B2 4002 4002        
8 B2 1541 1541        
9 B2 495 495        

Unscaled Zero Point Vibrational Energy (zpe) 5910.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5910.0 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(TQ)/cc-pVTZ
ABC
16.99880 0.22792 0.22490

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.004
O2 0.000 1.431 0.079
O3 0.000 -1.431 0.079
H4 0.000 2.053 -0.641
H5 0.000 -2.053 -0.641

Atom - Atom Distances (Å)
  Be1 O2 O3 H4 H5
Be11.43251.43252.15212.1521
O21.43252.86110.95223.5575
O31.43252.86113.55750.9522
H42.15210.95223.55754.1065
H52.15213.55750.95224.1065

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 127.819 Be1 O3 H5 127.819
O2 Be1 O3 173.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability