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

using model chemistry: ROHF/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROHF/6-31G**
 hartrees
Energy at 0K-90.098077
Energy at 298.15K-90.097920
HF Energy-90.098077
Nuclear repulsion energy17.592831
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/6-31G**
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' 4330 3700 153.74      
2 A' 1312 1121 134.59      
3 A' 378 323 216.02      

Unscaled Zero Point Vibrational Energy (zpe) 3009.6 cm-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 2572.0 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 ROHF/6-31G**
ABC
49.40363 1.32494 1.29033

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.048 -0.378 0.000
Be2 0.048 1.022 0.000
H3 -0.581 -1.069 0.000

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.39980.9353
Be21.39982.1840
H30.93532.1840

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 137.663
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.565      
2 Be 0.226      
3 H 0.339      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.219 -0.571 0.000 1.346
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.248 1.610 -0.002
y 1.610 -12.108 -0.003
z -0.002 -0.003 -11.286
Traceless
 xyz
x 1.448 1.610 -0.002
y 1.610 -1.340 -0.003
z -0.002 -0.003 -0.108
Polar
3z2-r2-0.216
x2-y21.859
xy1.610
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> 13.833
(<r2>)1/2 3.719