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

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-100.602007
Energy at 298.15K-100.602200
HF Energy-100.602007
Nuclear repulsion energy21.609983
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 HSEh1PBE/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 2908 2777 12.14      
2 Σ 1874 1789 74.17      
3 Π 767 732 12.83      
3 Π 767 732 12.83      

Unscaled Zero Point Vibrational Energy (zpe) 3157.6 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3014.8 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 HSEh1PBE/6-31+G**
B
1.30498

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.604
H2 0.000 0.000 -1.778
O3 0.000 0.000 0.600

Atom - Atom Distances (Å)
  B1 H2 O3
B11.17341.2044
H21.17342.3778
O31.20442.3778

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 HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.409      
2 H 0.067      
3 O -0.475      


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 -2.844 2.844
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.020 0.000 0.000
y 0.000 -11.020 0.000
z 0.000 0.000 -10.724
Traceless
 xyz
x -0.148 0.000 0.000
y 0.000 -0.148 0.000
z 0.000 0.000 0.297
Polar
3z2-r20.594
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 1.585 0.000 0.000
y 0.000 1.585 0.000
z 0.000 0.000 3.153


<r2> (average value of r2) Å2
<r2> 14.688
(<r2>)1/2 3.833