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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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 B2PLYP=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-100.646442
Energy at 298.15K-100.646661
HF Energy-100.538088
Nuclear repulsion energy21.658706
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 B2PLYP=FULL/6-31G(2df,p)
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 2934 2934 3.08      
2 Σ 1848 1848 36.49      
3 Π 801 801 13.44      
3 Π 801 801 13.44      

Unscaled Zero Point Vibrational Energy (zpe) 3192.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3192.3 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 B2PLYP=FULL/6-31G(2df,p)
B
1.31115

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.604
H2 0.000 0.000 -1.769
O3 0.000 0.000 0.599

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16551.2026
H21.16552.3681
O31.20262.3681

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