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

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description

Conformer 1 (CS)

Jump to S1C2
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K0.015007
Nuclear repulsion energy7.609399
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 AM1
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' 3581 3414 49.60      
2 A' 965 920 139.24      
3 A' 765 730 160.66      

Unscaled Zero Point Vibrational Energy (zpe) 2655.3 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 2531.9 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 AM1
ABC
22.76647 0.98827 0.94715

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.352 0.000
Be2 -0.475 -1.256 0.000
H3 0.950 0.401 0.000

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.67620.9515
Be21.67622.1857
H30.95152.1857

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 109.452
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C*V)

Jump to S1C1
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K0.028583
HF Energy0.028583
Nuclear repulsion energy19.589097
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 AM1
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 3725 3552 173.68      
2 Σ 990 944 277.98      
3 Π 596i 568i 198.37      
3 Π 596i 568i 198.37      

Unscaled Zero Point Vibrational Energy (zpe) 1761.7 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 1679.8 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 AM1
B
1.03320

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.411
Be2 0.000 0.000 -1.156
H3 0.000 0.000 1.338

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.56730.9271
Be21.56732.4944
H30.92712.4944

picture of beryllium monohydroxide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Be2 O1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability