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

using model chemistry: CISD/Def2TZVPP

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 CISD/Def2TZVPP
 hartrees
Energy at 0K-100.519742
Energy at 298.15K-100.519957
HF Energy-100.208477
Nuclear repulsion energy21.746469
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 CISD/Def2TZVPP
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 2943 2943 11.75      
2 Σ 1904 1904 74.86      
3 Π 794 794 17.31      
3 Π 794 794 17.31      

Unscaled Zero Point Vibrational Energy (zpe) 3217.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3217.6 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 CISD/Def2TZVPP
B
1.32155

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.601
H2 0.000 0.000 -1.766
O3 0.000 0.000 0.596

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16531.1970
H21.16532.3623
O31.19702.3623

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