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All results from a given calculation for BeOH (beryllium monohydroxide)

using model chemistry: QCISD(T)/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD(T)/6-311G*
 hartrees
Energy at 0K-90.349538
Energy at 298.15K-90.349291
HF Energy-90.116556
Nuclear repulsion energy17.486231
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(T)/6-311G*
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' 4027 3878        
2 A' 1285 1237        
3 A' 298 287        

Unscaled Zero Point Vibrational Energy (zpe) 2805.5 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 2701.1 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(T)/6-311G*
ABC
60.00637 1.30691 1.27905

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.044 -0.373 0.000
Be2 0.044 1.028 0.000
H3 -0.531 -1.130 0.000

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.40110.9508
Be21.40112.2336
H30.95082.2336

picture of beryllium monohydroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Be2 O1 H3 142.792
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability