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

using model chemistry: MP4/6-311+G(3df,2p)

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 MP4/6-311+G(3df,2p)
 hartrees
Energy at 0K-100.558998
Energy at 298.15K-100.559185
HF Energy-100.202441
Nuclear repulsion energy21.468950
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 MP4/6-311+G(3df,2p)
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 2885 2723        
2 Σ 1752 1654        
3 Π 757 714        
3 Π 757 714        

Unscaled Zero Point Vibrational Energy (zpe) 3074.9 cm-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 2902.1 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 MP4/6-311+G(3df,2p)
B
1.28919

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.610
H2 0.000 0.000 -1.780
O3 0.000 0.000 0.604

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16931.2140
H21.16932.3834
O31.21402.3834

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