return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: M06-2X/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 M06-2X/6-31+G**
 hartrees
Energy at 0K-89.866983
Energy at 298.15K-89.866068
HF Energy-89.866983
Nuclear repulsion energy12.812530
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/6-31+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 1600 1523 59.46      

Unscaled Zero Point Vibrational Energy (zpe) 799.9 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 761.7 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/6-31+G**
B
1.67423

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -0.881
O2 0.000 0.000 0.441

Atom - Atom Distances (Å)
  Be1 O2
Be11.3216
O21.3216

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/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.420      
2 O -0.420      


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 -6.683 6.683
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.373 0.000 0.000
y 0.000 -10.373 0.000
z 0.000 0.000 -3.512
Traceless
 xyz
x -3.431 0.000 0.000
y 0.000 -3.431 0.000
z 0.000 0.000 6.861
Polar
3z2-r213.723
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 3.036 0.000 0.000
y 0.000 3.036 0.000
z 0.000 0.000 3.596


<r2> (average value of r2) Å2
<r2> 9.708
(<r2>)1/2 3.116