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

using model chemistry: CCD/6-31G**

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 CCD/6-31G**
 hartrees
Energy at 0K-100.433155
Energy at 298.15K-100.433357
HF Energy-100.166336
Nuclear repulsion energy21.601665
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 CCD/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2974 2789 10.94      
2 Σ 1909 1790 51.35      
3 Π 780 731 14.73      
3 Π 780 731 14.73      

Unscaled Zero Point Vibrational Energy (zpe) 3221.6 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 3020.6 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 CCD/6-31G**
B
1.30444

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.606
H2 0.000 0.000 -1.771
O3 0.000 0.000 0.600

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16501.2064
H21.16502.3714
O31.20642.3714

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