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

using model chemistry: wB97X-D/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 wB97X-D/CEP-31G
 hartrees
Energy at 0K-17.632245
Energy at 298.15K-17.632080
HF Energy-17.632245
Nuclear repulsion energy8.288608
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 wB97X-D/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 A' 4168 4168 158.47 161.76 0.29 0.45
2 A' 1266 1266 131.14 10.81 0.60 0.75
3 A' 374 374 245.14 1.43 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2904.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2904.2 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 wB97X-D/CEP-31G
B
1.25135

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 -0.359 0.000
Be2 0.000 1.047 0.000
H3 -0.000 -1.314 0.000

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.40640.9548
Be21.40642.3612
H30.95482.3612

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 179.987
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.579      
2 Be 0.201      
3 H 0.378      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.001 -1.381 0.000 1.381
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.982 0.001 0.000
y 0.001 -10.774 0.000
z 0.000 0.000 -11.982
Traceless
 xyz
x -0.604 0.001 0.000
y 0.001 1.207 0.000
z 0.000 0.000 -0.604
Polar
3z2-r2-1.207
x2-y2-1.207
xy0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.047 0.000 0.000
y 0.000 3.727 0.000
z 0.000 0.000 4.047


<r2> (average value of r2) Å2
<r2> 11.927
(<r2>)1/2 3.453