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

using model chemistry: MP4/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 MP4/cc-pVDZ
 hartrees
Energy at 0K-100.462728
Energy at 298.15K-100.462931
HF Energy-100.171431
Nuclear repulsion energy21.275407
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 MP4/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 2891 2796        
2 Σ 1717 1661        
3 Π 780 754        
3 Π 780 754        

Unscaled Zero Point Vibrational Energy (zpe) 3083.8 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 2981.8 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 MP4/cc-pVDZ
B
1.26592

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.615
H2 0.000 0.000 -1.798
O3 0.000 0.000 0.609

Atom - Atom Distances (Å)
  B1 H2 O3
B11.18281.2246
H21.18282.4074
O31.22462.4074

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