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

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-100.445367
Energy at 298.15K-100.445595
HF Energy-100.173577
Nuclear repulsion energy21.573825
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/cc-pVDZ
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 2914 2788 10.65      
2 Σ 1884 1802 49.81      
3 Π 812 777 10.91      
3 Π 812 777 10.91      

Unscaled Zero Point Vibrational Energy (zpe) 3210.7 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 3071.6 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/cc-pVDZ
B
1.30026

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.604
H2 0.000 0.000 -1.786
O3 0.000 0.000 0.601

Atom - Atom Distances (Å)
  B1 H2 O3
B11.18151.2054
H21.18152.3868
O31.20542.3868

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