return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B97D3/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 B97D3/TZVP
 hartrees
Energy at 0K-100.690699
Energy at 298.15K-100.690881
HF Energy-100.690699
Nuclear repulsion energy21.491148
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 B97D3/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 2835 2795 9.22      
2 Σ 1799 1773 53.83      
3 Π 749 738 12.15      
3 Π 749 738 12.15      

Unscaled Zero Point Vibrational Energy (zpe) 3066.0 cm-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 3021.9 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 B97D3/TZVP
B
1.29087

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.608
H2 0.000 0.000 -1.784
O3 0.000 0.000 0.603

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17601.2117
H21.17602.3877
O31.21172.3877

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 B97D3/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.304      
2 H 0.021      
3 O -0.326      


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 -2.641 2.641
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.013 0.000 0.000
y 0.000 -11.013 0.000
z 0.000 0.000 -10.853
Traceless
 xyz
x -0.080 0.000 0.000
y 0.000 -0.080 0.000
z 0.000 0.000 0.160
Polar
3z2-r20.320
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 1.640 0.000 0.000
y 0.000 1.640 0.000
z 0.000 0.000 3.181


<r2> (average value of r2) Å2
<r2> 14.792
(<r2>)1/2 3.846