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

using model chemistry: LSDA/6-31+G**

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 LSDA/6-31+G**
 hartrees
Energy at 0K-100.157998
Energy at 298.15K-100.158154
HF Energy-100.157998
Nuclear repulsion energy21.527515
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 LSDA/6-31+G**
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 2834 2792 4.41      
2 Σ 1835 1807 55.45      
3 Π 721 710 7.13      
3 Π 721 710 7.13      

Unscaled Zero Point Vibrational Energy (zpe) 3055.1 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 3009.3 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 LSDA/6-31+G**
B
1.29474

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31+G**

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 -1.789
O3 0.000 0.000 0.602

Atom - Atom Distances (Å)
  B1 H2 O3
B11.18311.2081
H21.18312.3912
O31.20812.3912

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
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