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

using model chemistry: B1B95/6-31G(2df,p)

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 B1B95/6-31G(2df,p)
 hartrees
Energy at 0K-100.677970
Energy at 298.15K-100.678183
HF Energy-100.677970
Nuclear repulsion energy21.715486
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 B1B95/6-31G(2df,p)
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 2906 2783 6.85      
2 Σ 1883 1803 52.72      
3 Π 793 760 13.60      
3 Π 793 760 13.60      

Unscaled Zero Point Vibrational Energy (zpe) 3187.7 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 3052.8 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 B1B95/6-31G(2df,p)
B
1.31766

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.601
H2 0.000 0.000 -1.770
O3 0.000 0.000 0.597

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16931.1983
H21.16932.3675
O31.19832.3675

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 B1B95/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B -0.061      
2 H 0.049      
3 O 0.012      


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 -2.454 2.454
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.672 0.000 0.000
y 0.000 -10.672 0.000
z 0.000 0.000 -10.341
Traceless
 xyz
x -0.166 0.000 0.000
y 0.000 -0.166 0.000
z 0.000 0.000 0.331
Polar
3z2-r20.663
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 1.618 0.000 0.000
y 0.000 1.618 0.000
z 0.000 0.000 2.712


<r2> (average value of r2) Å2
<r2> 14.390
(<r2>)1/2 3.793