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

using model chemistry: QCISD(T)/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 QCISD(T)/Def2TZVPP
 hartrees
Energy at 0K-100.556628
Energy at 298.15K-100.556810
HF Energy-100.207308
Nuclear repulsion energy21.521709
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)/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 2883 2883        
2 Σ 1812 1812        
3 Π 750 750        
3 Π 750 750        

Unscaled Zero Point Vibrational Energy (zpe) 3097.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3097.9 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)/Def2TZVPP
B
1.29536

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.608
H2 0.000 0.000 -1.778
O3 0.000 0.000 0.602

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17021.2104
H21.17022.3806
O31.21042.3806

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