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: M06-2X/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 M06-2X/aug-cc-pVDZ
 hartrees
Energy at 0K-100.684936
Energy at 298.15K-100.685148
HF Energy-100.684936
Nuclear repulsion energy21.681412
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 M06-2X/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 2920 2920 10.88      
2 Σ 1885 1885 91.53      
3 Π 786 786 13.97      
3 Π 786 786 13.97      

Unscaled Zero Point Vibrational Energy (zpe) 3188.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3188.1 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 M06-2X/aug-cc-pVDZ
B
1.31351

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.602
H2 0.000 0.000 -1.774
O3 0.000 0.000 0.598

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17151.2001
H21.17152.3716
O31.20012.3716

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 M06-2X/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.006      
2 H 0.179      
3 O -0.185      


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 -2.856 2.856
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.042 0.000 0.000
y 0.000 -11.042 0.000
z 0.000 0.000 -10.596
Traceless
 xyz
x -0.223 0.000 0.000
y 0.000 -0.223 0.000
z 0.000 0.000 0.447
Polar
3z2-r20.893
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 2.054 0.000 0.000
y 0.000 2.054 0.000
z 0.000 0.000 3.088


<r2> (average value of r2) Å2
<r2> 14.623
(<r2>)1/2 3.824