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

using model chemistry: MP2/6-311G*

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 MP2/6-311G*
 hartrees
Energy at 0K-100.471351
Energy at 298.15K-100.471555
HF Energy-100.189944
Nuclear repulsion energy21.523022
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 MP2/6-311G*
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 2916 2772 3.00      
2 Σ 1818 1728 21.55      
3 Π 782 743 8.41      
3 Π 782 743 8.41      

Unscaled Zero Point Vibrational Energy (zpe) 3149.7 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2993.2 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 MP2/6-311G*
B
1.29488

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.606
H2 0.000 0.000 -1.776
O3 0.000 0.000 0.601

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17031.2070
H21.17032.3773
O31.20702.3773

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability