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All results from a given calculation for Be(OH)2 (Beryllium hydroxide)

using model chemistry: MP2/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 3 yes D*H 1Σg

Conformer 1 (C2V)

Jump to S1C2 S1C3
Energy calculated at MP2/CEP-31G
 hartrees
Energy at 0K-33.902898
Energy at 298.15K 
HF Energy-33.662108
Nuclear repulsion energy24.927004
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 MP2/CEP-31G
Rotational Constants (cm-1) from geometry optimized at MP2/CEP-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1 S1C3
Energy calculated at MP2/CEP-31G
 hartrees
Energy at 0K-33.902051
Energy at 298.15K 
HF Energy-33.662349
Nuclear repulsion energy25.112074
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 MP2/CEP-31G
Rotational Constants (cm-1) from geometry optimized at MP2/CEP-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (D*H)

Jump to S1C1 S1C2
Energy calculated at MP2/CEP-31G
 hartrees
Energy at 0K-33.903359
Energy at 298.15K-33.903716
HF Energy-33.663214
Nuclear repulsion energy24.968051
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 MP2/CEP-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 4103 3965 0.00      
2 Σg 761 736 0.00      
3 Σu 4100 3962 406.21      
4 Σu 1597 1544 446.14      
5 Πg 147 142 0.00      
5 Πg 147 142 0.00      
6 Πu 401 388 43.52      
6 Πu 401 388 43.52      
7 Πu 119 115 590.78      
7 Πu 119 115 590.78      

Unscaled Zero Point Vibrational Energy (zpe) 5948.1 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 5747.7 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 MP2/CEP-31G
B
0.22292

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.000
O2 0.000 0.000 1.417
O3 0.000 0.000 -1.417
H4 0.000 0.000 2.378
H5 0.000 0.000 -2.378

Atom - Atom Distances (Å)
  Be1 O2 O3 H4 H5
Be11.41691.41692.37802.3780
O21.41692.83380.96113.7949
O31.41692.83383.79490.9611
H42.37800.96113.79494.7560
H52.37803.79490.96114.7560

picture of Beryllium hydroxide state 1 conformation 3
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Be1 O2 H4 180.000 Be1 O3 H5 180.000
O2 Be1 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability