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

using model chemistry: CCD/aug-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 CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-100.540058
Energy at 298.15K-100.540266
HF Energy-100.204937
Nuclear repulsion energy21.660456
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 CCD/aug-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 2901 2776 11.62      
2 Σ 1882 1801 73.15      
3 Π 782 748 14.87      
3 Π 782 748 14.87      

Unscaled Zero Point Vibrational Energy (zpe) 3173.2 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 3036.8 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 CCD/aug-cc-pVTZ
B
1.31115

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVTZ

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 -1.773
O3 0.000 0.000 0.599

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16941.2018
H21.16942.3712
O31.20182.3712

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