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

using model chemistry: HF/3-21G

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 HF/3-21G
 hartrees
Energy at 0K-88.917050
Energy at 298.15K-88.916137
HF Energy-88.917050
Nuclear repulsion energy12.758315
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/3-21G
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 1730 1567 37.74      

Unscaled Zero Point Vibrational Energy (zpe) 865.1 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 783.5 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/3-21G
B
1.66009

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -0.885
O2 0.000 0.000 0.442

Atom - Atom Distances (Å)
  Be1 O2
Be11.3273
O21.3273

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 HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.558      
2 O -0.558      


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 -6.369 6.369
CHELPG 0.000 0.000 -6.950 6.950
AIM        
ESP 0.000 0.000 -6.417 6.417


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.123 0.000 0.000
y 0.000 -10.123 0.000
z 0.000 0.000 -4.224
Traceless
 xyz
x -2.950 0.000 0.000
y 0.000 -2.950 0.000
z 0.000 0.000 5.899
Polar
3z2-r211.799
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 2.498 0.000 0.000
y 0.000 2.498 0.000
z 0.000 0.000 2.319


<r2> (average value of r2) Å2
<r2> 9.792
(<r2>)1/2 3.129