return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBEPBE/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 PBEPBE/6-311G**
 hartrees
Energy at 0K-166.372384
Energy at 298.15K 
HF Energy-166.372384
Nuclear repulsion energy48.716048
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 PBEPBE/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 3901 3865 51.79      
2 A1 735 728 8.70      
3 A1 579 573 124.37      
4 A1 317 314 7.04      
5 A2 220i 218i 0.00      
6 B1 367 363 63.83      
7 B2 3898 3863 128.10      
8 B2 1511 1497 301.42      
9 B2 456 451 293.87      

Unscaled Zero Point Vibrational Energy (zpe) 5771.2 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 5718.7 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 PBEPBE/6-311G**
ABC
16.37920 0.22737 0.22426

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.025
O2 0.000 1.433 0.076
O3 0.000 -1.433 0.076
H4 0.000 2.050 -0.660
H5 0.000 -2.050 -0.660

Atom - Atom Distances (Å)
  Be1 O2 O3 H4 H5
Be11.43371.43372.16182.1618
O21.43372.86550.96123.5601
O31.43372.86553.56010.9612
H42.16180.96123.56014.1005
H52.16183.56010.96124.1005

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 127.925 Be1 O3 H5 127.925
O2 Be1 O3 175.902
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.305      
2 O -0.420      
3 O -0.420      
4 H 0.267      
5 H 0.267      


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 -2.477 2.477
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.027 0.000 0.000
y 0.000 -14.892 0.000
z 0.000 0.000 -14.502
Traceless
 xyz
x -2.330 0.000 0.000
y 0.000 0.873 0.000
z 0.000 0.000 1.457
Polar
3z2-r22.914
x2-y2-2.136
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.412 0.000 0.000
y 0.000 3.977 0.000
z 0.000 0.000 2.587


<r2> (average value of r2) Å2
<r2> 51.884
(<r2>)1/2 7.203