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

using model chemistry: BLYP/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 BLYP/TZVP
 hartrees
Energy at 0K-100.733197
Energy at 298.15K-100.733382
HF Energy-100.733197
Nuclear repulsion energy21.482191
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 BLYP/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 2842 2835 6.41      
2 Σ 1796 1791 50.57      
3 Π 753 751 11.48      
3 Π 753 751 11.48      

Unscaled Zero Point Vibrational Energy (zpe) 3071.4 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 3063.7 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 BLYP/TZVP
B
1.28997

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.609
H2 0.000 0.000 -1.782
O3 0.000 0.000 0.604

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17311.2129
H21.17312.3859
O31.21292.3859

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 BLYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.315      
2 H 0.002      
3 O -0.317      


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 -2.605 2.605
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.146 0.000 0.000
y 0.000 -11.146 0.000
z 0.000 0.000 -11.035
Traceless
 xyz
x -0.055 0.000 0.000
y 0.000 -0.055 0.000
z 0.000 0.000 0.111
Polar
3z2-r20.222
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 1.667 0.000 0.000
y 0.000 1.667 0.000
z 0.000 0.000 3.197


<r2> (average value of r2) Å2
<r2> 14.886
(<r2>)1/2 3.858