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

using model chemistry: QCISD(T)/aug-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 QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-100.475846
Energy at 298.15K-100.476044
HF Energy-100.176314
Nuclear repulsion energy21.339965
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 QCISD(T)/aug-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 2852 2789        
2 Σ 1764 1724        
3 Π 769 752        
3 Π 769 752        

Unscaled Zero Point Vibrational Energy (zpe) 3076.6 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 3008.3 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 QCISD(T)/aug-cc-pVDZ
B
1.27351

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.613
H2 0.000 0.000 -1.795
O3 0.000 0.000 0.607

Atom - Atom Distances (Å)
  B1 H2 O3
B11.18151.2205
H21.18152.4020
O31.22052.4020

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