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All results from a given calculation for BeOH (beryllium monohydroxide)

using model chemistry: B1B95/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at B1B95/CEP-31G
 hartrees
Energy at 0K-17.611970
Energy at 298.15K-17.611891
HF Energy-17.611970
Nuclear repulsion energy8.283241
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 B1B95/CEP-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 4131 3955 166.30      
2 Σ 1277 1223 138.15      
3 Π 369 353 244.67      
3 Π 369 353 244.67      

Unscaled Zero Point Vibrational Energy (zpe) 3072.7 cm-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 2942.1 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 B1B95/CEP-31G
B
1.25119

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/CEP-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.359
Be2 0.000 0.000 -1.047
H3 0.000 0.000 1.316

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.40620.9565
Be21.40622.3627
H30.95652.3627

picture of beryllium monohydroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Be2 O1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.565      
2 Be 0.193      
3 H 0.372      


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 1.371 1.371
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.023 0.000 0.000
y 0.000 -12.023 0.000
z 0.000 0.000 -10.747
Traceless
 xyz
x -0.638 0.000 0.000
y 0.000 -0.638 0.000
z 0.000 0.000 1.276
Polar
3z2-r22.553
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 4.057 0.000 0.000
y 0.000 4.057 0.000
z 0.000 0.000 3.874


<r2> (average value of r2) Å2
<r2> 11.941
(<r2>)1/2 3.456