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

using model chemistry: CID/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 CID/cc-pVDZ
 hartrees
Energy at 0K-100.428354
Energy at 298.15K-100.428591
HF Energy-100.173925
Nuclear repulsion energy21.653903
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 CID/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 2952 2728 12.86      
2 Σ 1911 1766 63.56      
3 Π 828 765 13.42      
3 Π 828 765 13.42      

Unscaled Zero Point Vibrational Energy (zpe) 3259.8 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 3012.0 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 CID/cc-pVDZ
B
1.30990

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVDZ

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 -1.780
O3 0.000 0.000 0.599

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17771.2008
H21.17772.3785
O31.20082.3785

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