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

using model chemistry: CCSD=FULL/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 CCSD=FULL/Def2TZVPP
 hartrees
Energy at 0K-100.579185
Energy at 298.15K-100.579385
HF Energy-100.208323
Nuclear repulsion energy21.705488
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=FULL/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 2898 2898 8.95      
2 Σ 1874 1874 60.74      
3 Π 774 774 14.21      
3 Π 774 774 14.21      

Unscaled Zero Point Vibrational Energy (zpe) 3159.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3159.6 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 CCSD=FULL/Def2TZVPP
B
1.31661

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.602
H2 0.000 0.000 -1.769
O3 0.000 0.000 0.597

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16701.1993
H21.16702.3663
O31.19932.3663

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