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

using model chemistry: BLYP/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 BLYP/6-31G**
 hartrees
Energy at 0K-89.890881
Energy at 298.15K-89.889962
HF Energy-89.890881
Nuclear repulsion energy12.566171
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 BLYP/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 1468 1457 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 734.1 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 728.4 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 BLYP/6-31G**
B
1.61047

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -0.898
O2 0.000 0.000 0.449

Atom - Atom Distances (Å)
  Be1 O2
Be11.3476
O21.3476

picture of beryllium oxide state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.229      
2 O -0.229      


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 -5.061 5.061
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.454 0.000 0.000
y 0.000 -10.454 0.000
z 0.000 0.000 -4.477
Traceless
 xyz
x -2.988 0.000 0.000
y 0.000 -2.988 0.000
z 0.000 0.000 5.977
Polar
3z2-r211.953
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 3.748 0.000 0.000
y 0.000 3.748 0.000
z 0.000 0.000 3.920


<r2> (average value of r2) Å2
<r2> 10.128
(<r2>)1/2 3.182