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

using model chemistry: QCISD/aug-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 QCISD/aug-cc-pVDZ
 hartrees
Energy at 0K-100.466720
Energy at 298.15K-100.466926
HF Energy-100.176836
Nuclear repulsion energy21.411512
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/aug-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 2862 2773 7.83      
2 Σ 1786 1730 51.88      
3 Π 780 756 11.30      
3 Π 780 756 11.30      

Unscaled Zero Point Vibrational Energy (zpe) 3104.6 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 3007.4 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/aug-cc-pVDZ
B
1.28131

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.611
H2 0.000 0.000 -1.791
O3 0.000 0.000 0.606

Atom - Atom Distances (Å)
  B1 H2 O3
B11.18061.2162
H21.18062.3968
O31.21622.3968

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