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

using model chemistry: CCSD(T)/cc-pVQZ

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)/cc-pVQZ
 hartrees
Energy at 0K-100.583433
Energy at 298.15K-100.583623
HF Energy-100.211573
Nuclear repulsion energy21.609191
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)/cc-pVQZ
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 2891 2804        
2 Σ 1837 1781        
3 Π 759 736        
3 Π 759 736        

Unscaled Zero Point Vibrational Energy (zpe) 3123.2 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 3028.6 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 CCSD(T)/cc-pVQZ
B
1.30573

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.605
H2 0.000 0.000 -1.774
O3 0.000 0.000 0.600

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16891.2049
H21.16892.3738
O31.20492.3738

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