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/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 M06-2X/6-31+G**
 hartrees
Energy at 0K-100.672901
Energy at 298.15K-100.673105
HF Energy-100.672901
Nuclear repulsion energy21.674140
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/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 2945 2804 15.88      
2 Σ 1912 1820 92.97      
3 Π 781 744 16.44      
3 Π 781 744 16.44      

Unscaled Zero Point Vibrational Energy (zpe) 3209.5 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 3056.1 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/6-31+G**
B
1.31274

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.603
H2 0.000 0.000 -1.773
O3 0.000 0.000 0.598

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16991.2008
H21.16992.3707
O31.20082.3707

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/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.442      
2 H 0.062      
3 O -0.504      


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 -2.899 2.899
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.988 0.000 0.000
y 0.000 -10.988 0.000
z 0.000 0.000 -10.763
Traceless
 xyz
x -0.113 0.000 0.000
y 0.000 -0.113 0.000
z 0.000 0.000 0.225
Polar
3z2-r20.451
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 1.556 0.000 0.000
y 0.000 1.556 0.000
z 0.000 0.000 3.101


<r2> (average value of r2) Å2
<r2> 14.637
(<r2>)1/2 3.826