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

using model chemistry: MP4/6-311+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 MP4/6-311+G(3df,2p)
 hartrees
Energy at 0K-90.421419
Energy at 298.15K-90.421189
HF Energy-90.135517
Nuclear repulsion energy17.464160
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 MP4/6-311+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' 4039 3812 0.00      
2 A' 1264 1193 0.00      
3 A' 312 294 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2807.2 cm-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 2649.4 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 MP4/6-311+G(3df,2p)
ABC
59.47210 1.30284 1.27491

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.044 -0.374 0.000
Be2 0.044 1.030 0.000
H3 -0.533 -1.129 0.000

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.40380.9505
Be21.40382.2347
H30.95052.2347

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 142.599
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability