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

using model chemistry: MP2=FULL/Def2TZVPP

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=FULL/Def2TZVPP
 hartrees
Energy at 0K-100.573965
Energy at 298.15K-100.574155
HF Energy-100.207442
Nuclear repulsion energy21.555708
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=FULL/Def2TZVPP
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 2926 2926 3.10      
2 Σ 1808 1808 30.61      
3 Π 762 762 11.61      
3 Π 762 762 11.61      

Unscaled Zero Point Vibrational Energy (zpe) 3128.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3128.7 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=FULL/Def2TZVPP
B
1.29905

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/Def2TZVPP

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 -1.772
O3 0.000 0.000 0.602

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16411.2096
H21.16412.3737
O31.20962.3737

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