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

using model chemistry: ROHF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROHF/6-311G*
 hartrees
Energy at 0K-90.116722
Energy at 298.15K-90.116550
HF Energy-90.116722
Nuclear repulsion energy17.683260
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 ROHF/6-311G*
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' 4339 3713 151.19      
2 A' 1319 1128 137.81      
3 A' 363 310 247.00      

Unscaled Zero Point Vibrational Energy (zpe) 3010.3 cm-1
Scaled (by 0.8556) Zero Point Vibrational Energy (zpe) 2575.6 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 ROHF/6-311G*
ABC
66.89805 1.32685 1.30105

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.042 -0.370 0.000
Be2 0.042 1.021 0.000
H3 -0.503 -1.125 0.000

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.39020.9312
Be21.39022.2135
H30.93122.2135

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 144.204
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.880      
2 Be 0.419      
3 H 0.460      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.170 -0.801 0.000 1.418
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.954 1.580 -0.002
y 1.580 -12.418 -0.003
z -0.002 -0.003 -11.769
Traceless
 xyz
x 1.139 1.580 -0.002
y 1.580 -1.056 -0.003
z -0.002 -0.003 -0.083
Polar
3z2-r2-0.167
x2-y21.464
xy1.580
xz-0.002
yz-0.003


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


<r2> (average value of r2) Å2
<r2> 14.115
(<r2>)1/2 3.757