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

using model chemistry: HF/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 HF/6-31+G**
 hartrees
Energy at 0K-89.416024
Energy at 298.15K-89.415111
HF Energy-89.416024
Nuclear repulsion energy13.029620
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/6-31+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 1716 1552 161.99      

Unscaled Zero Point Vibrational Energy (zpe) 858.1 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 775.9 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/6-31+G**
B
1.73145

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -0.866
O2 0.000 0.000 0.433

Atom - Atom Distances (Å)
  Be1 O2
Be11.2996
O21.2996

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/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.535      
2 O -0.535      


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 -7.384 7.384
CHELPG        
AIM        
ESP 0.000 0.000 -7.322 7.322


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.125 0.000 0.000
y 0.000 -10.125 0.000
z 0.000 0.000 -3.133
Traceless
 xyz
x -3.496 0.000 0.000
y 0.000 -3.496 0.000
z 0.000 0.000 6.992
Polar
3z2-r213.985
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 2.442 0.000 0.000
y 0.000 2.442 0.000
z 0.000 0.000 2.881


<r2> (average value of r2) Å2
<r2> 9.372
(<r2>)1/2 3.061