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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-100.426047
Energy at 298.15K-100.426240
HF Energy-100.165267
Nuclear repulsion energy21.578062
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 2944 2787 11.09      
2 Σ 1907 1805 51.34      
3 Π 771 729 11.97      
3 Π 771 729 11.97      

Unscaled Zero Point Vibrational Energy (zpe) 3196.1 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 3025.1 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
1.30113

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)
H1 0.000 0.000 -1.780
B2 0.000 0.000 -0.605
O3 0.000 0.000 0.601

Atom - Atom Distances (Å)
  H1 B2 O3
H11.17502.3812
B21.17501.2062
O32.38121.2062

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 0.000
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability