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

using model chemistry: LSDA/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 LSDA/cc-pVDZ
 hartrees
Energy at 0K-100.156164
Energy at 298.15K-100.156362
HF Energy-100.156164
Nuclear repulsion energy21.542012
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/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 2839 2808 2.69      
2 Σ 1832 1812 40.06      
3 Π 770 762 4.95      
3 Π 770 762 4.95      

Unscaled Zero Point Vibrational Energy (zpe) 3105.9 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 3071.7 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/cc-pVDZ
B
1.29597

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/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 -1.795
O3 0.000 0.000 0.602

Atom - Atom Distances (Å)
  B1 H2 O3
B11.19061.2059
H21.19062.3965
O31.20592.3965

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 LSDA/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.050      
2 H 0.020      
3 O 0.030      


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 -2.282 2.282
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.044 0.000 0.000
y 0.000 -11.044 0.000
z 0.000 0.000 -10.339
Traceless
 xyz
x -0.353 0.000 0.000
y 0.000 -0.353 0.000
z 0.000 0.000 0.705
Polar
3z2-r21.410
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 1.575 0.000 0.000
y 0.000 1.575 0.000
z 0.000 0.000 2.788


<r2> (average value of r2) Å2
<r2> 14.694
(<r2>)1/2 3.833