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

using model chemistry: wB97X-D/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 wB97X-D/TZVP
 hartrees
Energy at 0K-100.711735
Energy at 298.15K-100.711931
HF Energy-100.711735
Nuclear repulsion energy21.699011
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 wB97X-D/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 2895 2765 12.16      
2 Σ 1880 1796 78.91      
3 Π 766 732 17.00      
3 Π 766 732 17.00      

Unscaled Zero Point Vibrational Energy (zpe) 3154.2 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 3012.2 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 wB97X-D/TZVP
B
1.31559

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.601
H2 0.000 0.000 -1.772
O3 0.000 0.000 0.597

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17151.1974
H21.17152.3689
O31.19742.3689

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
Charges from optimized geometry at wB97X-D/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.318      
2 H 0.030      
3 O -0.348      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -2.795 2.795
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.914 0.000 0.000
y 0.000 -10.914 0.000
z 0.000 0.000 -10.746
Traceless
 xyz
x -0.084 0.000 0.000
y 0.000 -0.084 0.000
z 0.000 0.000 0.167
Polar
3z2-r20.335
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.562 0.000 0.000
y 0.000 1.562 0.000
z 0.000 0.000 3.063


<r2> (average value of r2) Å2
<r2> 14.590
(<r2>)1/2 3.820