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

using model chemistry: HF/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 HF/cc-pVDZ
 hartrees
Energy at 0K-100.174467
Energy at 298.15K-100.174739
HF Energy-100.174467
Nuclear repulsion energy21.929726
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 HF/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 3015 2738 31.13      
2 Σ 1996 1813 126.75      
3 Π 888 807 26.24      
3 Π 888 807 26.24      

Unscaled Zero Point Vibrational Energy (zpe) 3393.9 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 3081.7 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 HF/cc-pVDZ
B
1.34288

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.593
H2 0.000 0.000 -1.765
O3 0.000 0.000 0.591

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17181.1842
H21.17182.3560
O31.18422.3560

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.148      
2 H -0.014      
3 O -0.135      


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 -3.005 3.005
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.802 0.000 0.000
y 0.000 -10.802 0.000
z 0.000 0.000 -10.556
Traceless
 xyz
x -0.123 0.000 0.000
y 0.000 -0.123 0.000
z 0.000 0.000 0.246
Polar
3z2-r20.493
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 1.411 0.000 0.000
y 0.000 1.411 0.000
z 0.000 0.000 2.503


<r2> (average value of r2) Å2
<r2> 14.364
(<r2>)1/2 3.790