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All results from a given calculation for Be(OH)2 (Beryllium hydroxide)

using model chemistry: B3LYP/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/6-311G*
 hartrees
Energy at 0K-166.566563
Energy at 298.15K 
HF Energy-166.566563
Nuclear repulsion energy49.047613
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 B3LYP/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 A1 3979 3845 36.20      
2 A1 757 732 9.76      
3 A1 558 540 191.43      
4 A1 327 316 2.89      
5 A2 209i 202i 0.00      
6 B1 384 371 92.43      
7 B2 3977 3843 128.63      
8 B2 1552 1499 354.70      
9 B2 439 424 334.03      

Unscaled Zero Point Vibrational Energy (zpe) 5881.5 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 5683.3 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 B3LYP/6-311G*
ABC
19.02302 0.22963 0.22689

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.031
O2 0.000 1.422 0.069
O3 0.000 -1.422 0.069
H4 0.000 2.086 -0.615
H5 0.000 -2.086 -0.615

Atom - Atom Distances (Å)
  Be1 O2 O3 H4 H5
Be11.42201.42202.18342.1834
O21.42202.84310.95313.5732
O31.42202.84313.57320.9531
H42.18340.95313.57324.1712
H52.18343.57320.95314.1712

picture of Beryllium hydroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Be1 O2 H4 132.652 Be1 O3 H5 132.652
O2 Be1 O3 176.964
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.484      
2 O -0.664      
3 O -0.664      
4 H 0.422      
5 H 0.422      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -2.607 2.607
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.901 0.000 0.000
y 0.000 -14.107 0.000
z 0.000 0.000 -14.608
Traceless
 xyz
x -2.543 0.000 0.000
y 0.000 1.647 0.000
z 0.000 0.000 0.896
Polar
3z2-r21.792
x2-y2-2.794
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.126 0.000 0.000
y 0.000 3.703 0.000
z 0.000 0.000 2.309


<r2> (average value of r2) Å2
<r2> 51.364
(<r2>)1/2 7.167