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

using model chemistry: QCISD(T)=FULL/cc-pVTZ

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(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-100.580616
Energy at 298.15K-100.580818
HF Energy-100.203792
Nuclear repulsion energy21.602967
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(T)=FULL/cc-pVTZ
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 2889 2765        
2 Σ 1833 1754        
3 Π 774 741        
3 Π 774 741        

Unscaled Zero Point Vibrational Energy (zpe) 3135.1 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 3000.0 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(T)=FULL/cc-pVTZ
B
1.30525

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVTZ

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 -1.770
O3 0.000 0.000 0.600

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16391.2062
H21.16392.3701
O31.20622.3701

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