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

using model chemistry: B2PLYP/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at B2PLYP/Def2TZVPP
 hartrees
Energy at 0K-90.540809
Energy at 298.15K-90.540655
HF Energy-90.453863
Nuclear repulsion energy17.451857
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 B2PLYP/Def2TZVPP
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' 4021 4021 135.55 90.68 0.20 0.34
2 A' 1257 1257 112.47 5.22 0.56 0.71
3 A' 383 383 173.05 8.15 0.58 0.74

Unscaled Zero Point Vibrational Energy (zpe) 2830.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2830.0 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 B2PLYP/Def2TZVPP
ABC
48.34576 1.30923 1.27471

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.049 -0.379 0.000
Be2 0.049 1.028 0.000
H3 -0.588 -1.083 0.000

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.40680.9502
Be21.40682.2056
H30.95022.2056

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 137.872
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.270      
2 Be 0.106      
3 H 0.164      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.058 -0.619 0.000 1.226
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.115 1.521 -0.001
y 1.521 -12.467 -0.032
z -0.001 -0.032 -12.147
Traceless
 xyz
x 1.192 1.521 -0.001
y 1.521 -0.836 -0.032
z -0.001 -0.032 -0.356
Polar
3z2-r2-0.712
x2-y21.352
xy1.521
xz-0.001
yz-0.032


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.875 0.128 -0.001
y 0.128 4.092 -0.004
z -0.001 -0.004 4.600


<r2> (average value of r2) Å2
<r2> 14.363
(<r2>)1/2 3.790