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

using model chemistry: CCSD/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 CCSD/cc-pVDZ
 hartrees
Energy at 0K-100.449531
Energy at 298.15K-100.449753
HF Energy-100.173280
Nuclear repulsion energy21.518915
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/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 2905 2752 9.51      
2 Σ 1857 1759 44.84      
3 Π 805 763 10.28      
3 Π 805 763 10.28      

Unscaled Zero Point Vibrational Energy (zpe) 3186.0 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 3018.1 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 CCSD/cc-pVDZ
B
1.29380

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

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 -1.788
O3 0.000 0.000 0.603

Atom - Atom Distances (Å)
  B1 H2 O3
B11.18201.2089
H21.18202.3909
O31.20892.3909

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