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All results from a given calculation for BeO (beryllium oxide)

using model chemistry: M06-2X/6-31G

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/6-31G
 hartrees
Energy at 0K-89.838177
Energy at 298.15K-89.837260
HF Energy-89.838177
Nuclear repulsion energy12.641247
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/6-31G
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 1540 1540 27.50      

Unscaled Zero Point Vibrational Energy (zpe) 769.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 769.8 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 M06-2X/6-31G
B
1.62977

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -0.893
O2 0.000 0.000 0.447

Atom - Atom Distances (Å)
  Be1 O2
Be11.3396
O21.3396

picture of beryllium oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.490      
2 O -0.490      


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 -6.151 6.151
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.113 0.000 0.000
y 0.000 -10.113 0.000
z 0.000 0.000 -4.181
Traceless
 xyz
x -2.966 0.000 0.000
y 0.000 -2.966 0.000
z 0.000 0.000 5.932
Polar
3z2-r211.864
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 2.697 0.000 0.000
y 0.000 2.697 0.000
z 0.000 0.000 2.959


<r2> (average value of r2) Å2
<r2> 9.866
(<r2>)1/2 3.141