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

using model chemistry: HSEh1PBE/3-21G

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 HSEh1PBE/3-21G
 hartrees
Energy at 0K-100.040498
Energy at 298.15K-100.040717
HF Energy-100.040498
Nuclear repulsion energy21.252708
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 HSEh1PBE/3-21G
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 2962 2853 2.47      
2 Σ 1823 1756 26.64      
3 Π 803 773 6.58      
3 Π 803 773 6.58      

Unscaled Zero Point Vibrational Energy (zpe) 3195.1 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 3077.9 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 HSEh1PBE/3-21G
B
1.26316

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.618
H2 0.000 0.000 -1.790
O3 0.000 0.000 0.610

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17181.2284
H21.17182.4002
O31.22842.4002

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 HSEh1PBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.263      
2 H 0.085      
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 -2.309 2.309
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.931 0.000 0.000
y 0.000 -10.931 0.000
z 0.000 0.000 -11.163
Traceless
 xyz
x 0.116 0.000 0.000
y 0.000 0.116 0.000
z 0.000 0.000 -0.233
Polar
3z2-r2-0.466
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 1.177 0.000 0.000
y 0.000 1.177 0.000
z 0.000 0.000 2.526


<r2> (average value of r2) Å2
<r2> 14.969
(<r2>)1/2 3.869