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

using model chemistry: QCISD(TQ)=FULL/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 QCISD(TQ)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-100.597858
Energy at 298.15K-100.598071
HF Energy-100.203860
Nuclear repulsion energy21.683063
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 QCISD(TQ)=FULL/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 2911 2911        
2 Σ 1867 1867        
3 Π 791 791        
3 Π 791 791        

Unscaled Zero Point Vibrational Energy (zpe) 3179.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3179.4 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 QCISD(TQ)=FULL/6-311+G(3df,2p)
B
1.31453

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.603
H2 0.000 0.000 -1.770
O3 0.000 0.000 0.598

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16761.2003
H21.16762.3679
O31.20032.3679

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