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: CID/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CID/cc-pVTZ
 hartrees
Energy at 0K-90.396912
Energy at 298.15K-90.396770
HF Energy-90.136443
Nuclear repulsion energy17.531098
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 CID/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 A' 4124 3821 141.15      
2 A' 1296 1201 115.86      
3 A' 390 361 180.83      

Unscaled Zero Point Vibrational Energy (zpe) 2905.3 cm-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 2691.7 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 CID/cc-pVTZ
ABC
47.34139 1.32186 1.28595

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.049 -0.378 0.000
Be2 0.049 1.023 0.000
H3 -0.594 -1.070 0.000

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.40140.9448
Be21.40142.1898
H30.94482.1898

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 137.070
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability