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

using model chemistry: CCSD(T)=FULL/TZVP

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 CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-100.538920
Energy at 298.15K-100.539103
HF Energy-100.201588
Nuclear repulsion energy21.526432
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 CCSD(T)=FULL/TZVP
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 2902 2775        
2 Σ 1829 1748        
3 Π 750 717        
3 Π 750 717        

Unscaled Zero Point Vibrational Energy (zpe) 3115.5 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 2978.4 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 CCSD(T)=FULL/TZVP
B
1.29594

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

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 -1.778
O3 0.000 0.000 0.602

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16981.2102
H21.16982.3799
O31.21022.3799

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