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

using model chemistry: wB97X-D/STO-3G

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/STO-3G
 hartrees
Energy at 0K-89.301493
Energy at 298.15K-89.301303
HF Energy-89.301493
Nuclear repulsion energy17.994789
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/STO-3G
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' 4187 4187 64.69 78.13 0.38 0.55
2 A' 1608 1608 41.53 18.80 0.11 0.20
3 A' 377 377 91.03 1.18 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3085.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3085.9 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 wB97X-D/STO-3G
B
1.38300

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 -0.332 0.000
Be2 0.000 0.993 0.000
H3 -0.001 -1.317 0.000

Atom - Atom Distances (Å)
  O1 Be2 H3
O11.32470.9855
Be21.32472.3102
H30.98552.3102

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 179.926
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.315      
2 Be 0.058      
3 H 0.257      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.002 -2.289 0.000 2.289
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.986 0.003 0.000
y 0.003 -9.440 0.000
z 0.000 0.000 -9.986
Traceless
 xyz
x -0.273 0.003 0.000
y 0.003 0.546 0.000
z 0.000 0.000 -0.273
Polar
3z2-r2-0.546
x2-y2-0.546
xy0.003
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.495 0.000 0.000
y 0.000 2.101 0.000
z 0.000 0.000 1.495


<r2> (average value of r2) Å2
<r2> 12.683
(<r2>)1/2 3.561