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

using model chemistry: B97D3/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at B97D3/cc-pVDZ
 hartrees
Energy at 0K-90.519011
Energy at 298.15K-90.518791
HF Energy-90.519011
Nuclear repulsion energy17.174015
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 B97D3/cc-pVDZ
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' 3876 3843 117.87 121.82 0.22 0.36
2 A' 1197 1187 60.05 112.42 0.11 0.20
3 A' 326 323 138.04 281.60 0.08 0.14

Unscaled Zero Point Vibrational Energy (zpe) 2699.9 cm-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 2676.9 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 B97D3/cc-pVDZ
ABC
43.82237 1.26882 1.23312

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.051 -0.387 0.000
Be2 0.051 1.045 0.000
H3 -0.617 -1.080 0.000

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.43220.9622
Be21.43222.2272
H30.96222.2272

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 136.033
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.159      
2 Be 0.008      
3 H 0.151      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.033 -0.856 0.000 1.341
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.073 1.611 0.000
y 1.611 -12.388 0.000
z 0.000 0.000 -12.184
Traceless
 xyz
x 1.213 1.611 0.000
y 1.611 -0.759 0.000
z 0.000 0.000 -0.453
Polar
3z2-r2-0.907
x2-y21.315
xy1.611
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.829 0.087 0.000
y 0.087 4.231 0.000
z 0.000 0.000 4.593


<r2> (average value of r2) Å2
<r2> 14.566
(<r2>)1/2 3.817