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

using model chemistry: CCSD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-100.504153
Energy at 298.15K-100.504334
HF Energy-100.201449
Nuclear repulsion energy21.504853
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)/TZVP
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 2796        
2 Σ 1826 1757        
3 Π 747 719        
3 Π 747 719        

Unscaled Zero Point Vibrational Energy (zpe) 3112.9 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 2996.2 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)/TZVP
B
1.29337

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.609
H2 0.000 0.000 -1.779
O3 0.000 0.000 0.603

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17031.2115
H21.17032.3818
O31.21152.3818

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