return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(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 CCSD(T)/6-311G**
 hartrees
Energy at 0K-90.362340
Energy at 298.15K-90.362142
HF Energy-90.123270
Nuclear repulsion energy17.417188
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(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' 4032 3889        
2 A' 1257 1213        
3 A' 341 329        

Unscaled Zero Point Vibrational Energy (zpe) 2814.6 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 2715.2 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(T)/6-311G**
ABC
39.42724 1.31523 1.27277

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.054 -0.385 0.000
Be2 0.054 1.027 0.000
H3 -0.648 -1.029 0.000

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.41120.9528
Be21.41122.1720
H30.95282.1720

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 132.544
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability