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

using model chemistry: B3PW91/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-31+G**
 hartrees
Energy at 0K-166.462206
Energy at 298.15K 
HF Energy-166.462206
Nuclear repulsion energy48.885729
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 B3PW91/6-31+G**
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 4063 3901 60.14      
2 A1 739 710 4.37      
3 A1 516 496 267.49      
4 A1 291 280 0.09      
5 A2 190i 183i 0.00      
6 B1 384 369 93.76      
7 B2 4061 3899 209.01      
8 B2 1533 1472 465.41      
9 B2 365 350 266.99      

Unscaled Zero Point Vibrational Energy (zpe) 5881.3 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 5646.6 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 B3PW91/6-31+G**
ABC
22.52958 0.22711 0.22484

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.008
O2 0.000 1.425 0.068
O3 0.000 -1.425 0.068
H4 0.000 2.142 -0.559
H5 0.000 -2.142 -0.559

Atom - Atom Distances (Å)
  Be1 O2 O3 H4 H5
Be11.42651.42652.21592.2159
O21.42652.85040.95233.6222
O31.42652.85043.62220.9523
H42.21590.95233.62224.2848
H52.21593.62220.95234.2848

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 136.432 Be1 O3 H5 136.432
O2 Be1 O3 175.145
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 1.022      
2 O -0.884      
3 O -0.884      
4 H 0.373      
5 H 0.373      


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 -2.463 2.463
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.071 0.000 0.000
y 0.000 -14.086 0.000
z 0.000 0.000 -15.076
Traceless
 xyz
x -2.490 0.000 0.000
y 0.000 1.987 0.000
z 0.000 0.000 0.503
Polar
3z2-r21.005
x2-y2-2.985
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.350 0.000 0.000
y 0.000 4.143 0.000
z 0.000 0.000 2.333


<r2> (average value of r2) Å2
<r2> 52.002
(<r2>)1/2 7.211