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: CISD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-90.397461
Energy at 298.15K-90.397261
HF Energy-90.135893
Nuclear repulsion energy17.580547
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 CISD/6-311+G(3df,2p)
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' 4156 3831 157.67      
2 A' 1296 1195 136.81      
3 A' 336 310 180.31      

Unscaled Zero Point Vibrational Energy (zpe) 2894.0 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 2667.7 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 CISD/6-311+G(3df,2p)
ABC
62.45261 1.31812 1.29088

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.043 -0.371 0.000
Be2 0.043 1.024 0.000
H3 -0.520 -1.127 0.000

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.39490.9430
Be21.39492.2236
H30.94302.2236

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 143.296
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability