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All results from a given calculation for BO (boron monoxide)

using model chemistry: HF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-99.546202
Energy at 298.15K-99.545015
HF Energy-99.546202
Nuclear repulsion energy17.928507
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/6-311G*
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 2089 1890 96.53      

Unscaled Zero Point Vibrational Energy (zpe) 1044.6 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 944.8 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 HF/6-311G*
B
1.85461

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.727
O2 0.000 0.000 0.454

Atom - Atom Distances (Å)
  B1 O2
B11.1806
O21.1806

picture of boron monoxide state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 B 0.318      
2 O -0.318      


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 -2.681 2.681
CHELPG        
AIM        
ESP 0.000 0.000 -2.763 2.763


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.197 0.000 0.000
y 0.000 -10.197 0.000
z 0.000 0.000 -10.110
Traceless
 xyz
x -0.043 0.000 0.000
y 0.000 -0.043 0.000
z 0.000 0.000 0.087
Polar
3z2-r20.174
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 1.532 0.000 0.000
y 0.000 1.532 0.000
z 0.000 0.000 2.225


<r2> (average value of r2) Å2
<r2> 10.640
(<r2>)1/2 3.262