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

using model chemistry: CISD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-90.312571
Energy at 298.15K-90.312395
HF Energy-90.102748
Nuclear repulsion energy17.290349
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/cc-pVDZ
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' 4072 3754 138.36      
2 A' 1253 1155 91.38      
3 A' 362 334 180.73      

Unscaled Zero Point Vibrational Energy (zpe) 2843.6 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 2621.3 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/cc-pVDZ
ABC
40.99616 1.28878 1.24950

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.053 -0.388 0.000
Be2 0.053 1.037 0.000
H3 -0.636 -1.047 0.000

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.42460.9535
Be21.42462.1949
H30.95352.1949

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 133.743
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability