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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-100.439186
Energy at 298.15K-100.439363
HF Energy-100.164434
Nuclear repulsion energy21.441219
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 CCSD(T)/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 2922 2812        
2 Σ 1842 1772        
3 Π 750 722        
3 Π 750 722        

Unscaled Zero Point Vibrational Energy (zpe) 3132.4 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 3013.7 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 CCSD(T)/6-31G*
B
1.28560

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.000 0.000 -1.786
B2 0.000 0.000 -0.610
O3 0.000 0.000 0.605

Atom - Atom Distances (Å)
  H1 B2 O3
H11.17612.3908
B21.17611.2147
O32.39081.2147

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