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

using model chemistry: MP2/cc-pVQZ

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 MP2/cc-pVQZ
 hartrees
Energy at 0K-100.567501
Energy at 298.15K-100.567695
HF Energy-100.211172
Nuclear repulsion energy21.557426
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 MP2/cc-pVQZ
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 2931 2780 3.70      
2 Σ 1813 1719 32.63      
3 Π 764 725 11.85      
3 Π 764 725 11.85      

Unscaled Zero Point Vibrational Energy (zpe) 3136.3 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 2974.4 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 MP2/cc-pVQZ
B
1.29921

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.608
H2 0.000 0.000 -1.773
O3 0.000 0.000 0.601

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16521.2093
H21.16522.3745
O31.20932.3745

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