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

using model chemistry: B3PW91/aug-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 B3PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-100.677657
Energy at 298.15K-100.677860
HF Energy-100.677657
Nuclear repulsion energy21.595691
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 B3PW91/aug-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 2891 2789 8.15      
2 Σ 1837 1772 69.04      
3 Π 774 747 11.05      
3 Π 774 747 11.05      

Unscaled Zero Point Vibrational Energy (zpe) 3137.7 cm-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 3026.6 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 B3PW91/aug-cc-pVDZ
B
1.30322

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.605
H2 0.000 0.000 -1.779
O3 0.000 0.000 0.600

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17471.2051
H21.17472.3798
O31.20512.3798

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 B3PW91/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.032      
2 H 0.181      
3 O -0.149      


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 -2.770 2.770
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.024 0.000 0.000
y 0.000 -11.024 0.000
z 0.000 0.000 -10.644
Traceless
 xyz
x -0.190 0.000 0.000
y 0.000 -0.190 0.000
z 0.000 0.000 0.380
Polar
3z2-r20.761
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 2.103 0.000 0.000
y 0.000 2.103 0.000
z 0.000 0.000 3.188


<r2> (average value of r2) Å2
<r2> 14.685
(<r2>)1/2 3.832