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

using model chemistry: B2PLYP=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 B2PLYP=FULL/TZVP
 hartrees
Energy at 0K-100.674123
Energy at 298.15K-100.674322
HF Energy-100.567872
Nuclear repulsion energy21.595917
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 B2PLYP=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 2919 2785 5.36      
2 Σ 1832 1748 48.85      
3 Π 771 735 14.73      
3 Π 771 735 14.73      

Unscaled Zero Point Vibrational Energy (zpe) 3146.2 cm-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 3002.1 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 B2PLYP=FULL/TZVP
B
1.30370

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/TZVP

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 -1.772
O3 0.000 0.000 0.600

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16631.2066
H21.16632.3728
O31.20662.3728

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