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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-100.458070
Energy at 298.15K-100.458275
HF Energy-100.176128
Nuclear repulsion energy21.323447
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/aug-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 Σ 2900 2781 4.02      
2 Σ 1757 1685 34.57      
3 Π 779 747 9.88      
3 Π 779 747 9.88      

Unscaled Zero Point Vibrational Energy (zpe) 3107.3 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2979.9 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 MP2/aug-cc-pVDZ
B
1.27121

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.615
H2 0.000 0.000 -1.792
O3 0.000 0.000 0.608

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17691.2228
H21.17692.3996
O31.22282.3996

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability