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

using model chemistry: BLYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at BLYP/3-21G
 hartrees
Energy at 0K-90.047066
Energy at 298.15K-90.046440
HF Energy-90.047066
Nuclear repulsion energy17.287194
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/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 3714 3693 124.85      
2 Σ 1366 1359 49.24      
3 Π 157 156 182.72      
3 Π 157 156 182.72      

Unscaled Zero Point Vibrational Energy (zpe) 2696.5 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 2681.7 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 BLYP/3-21G
B
1.25002

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.357
Be2 0.000 0.000 -1.047
H3 0.000 0.000 1.334

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.40360.9769
Be21.40362.3805
H30.97692.3805

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.573      
2 Be 0.192      
3 H 0.382      


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 2.175 2.175
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.025 0.000 0.000
y 0.000 -12.025 0.000
z 0.000 0.000 -11.174
Traceless
 xyz
x -0.426 0.000 0.000
y 0.000 -0.426 0.000
z 0.000 0.000 0.852
Polar
3z2-r21.704
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 3.547 0.000 0.000
y 0.000 3.547 0.000
z 0.000 0.000 3.844


<r2> (average value of r2) Å2
<r2> 14.514
(<r2>)1/2 3.810