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All results from a given calculation for HBO (Boron hydride oxide)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-100.488362
Energy at 298.15K-100.488576
HF Energy-100.174725
Nuclear repulsion energy21.541739
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 MP2/6-31G(2df,p)
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 2959 2794 1.13      
2 Σ 1823 1722 22.31      
3 Π 795 751 12.75      
3 Π 795 751 12.75      

Unscaled Zero Point Vibrational Energy (zpe) 3185.8 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3009.0 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 MP2/6-31G(2df,p)
B
1.29733

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.608
H2 0.000 0.000 -1.774
O3 0.000 0.000 0.602

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16571.2102
H21.16572.3759
O31.21022.3759

picture of Boron hydride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability