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

using model chemistry: HF/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-100.171624
Energy at 298.15K-100.171875
HF Energy-100.171624
Nuclear repulsion energy21.911835
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/6-31+G**
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 3020 2731 37.04      
2 Σ 2003 1811 150.48      
3 Π 854 772 32.10      
3 Π 854 772 32.10      

Unscaled Zero Point Vibrational Energy (zpe) 3364.9 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 3042.5 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/6-31+G**
B
1.34125

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.595
H2 0.000 0.000 -1.759
O3 0.000 0.000 0.592

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16441.1866
H21.16442.3510
O31.18662.3510

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/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.538      
2 H 0.040      
3 O -0.579      


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 -3.309 3.309
CHELPG        
AIM        
ESP 0.000 0.000 -3.306 3.306


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.865 0.000 0.000
y 0.000 -10.865 0.000
z 0.000 0.000 -10.887
Traceless
 xyz
x 0.011 0.000 0.000
y 0.000 0.011 0.000
z 0.000 0.000 -0.022
Polar
3z2-r2-0.044
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 1.431 0.000 0.000
y 0.000 1.431 0.000
z 0.000 0.000 2.836


<r2> (average value of r2) Å2
<r2> 14.456
(<r2>)1/2 3.802