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All results from a given calculation for H2OCH3OCH3 (water dimethylether dimer)

using model chemistry: B3LYP/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at B3LYP/TZVP
 hartrees
Energy at 0K-231.555000
Energy at 298.15K 
HF Energy-231.555000
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy134.573582
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/TZVP
Rotational Constants (cm-1) from geometry optimized at B3LYP/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is C1

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.280      
2 O -0.550      
3 O -0.355      
4 C -0.162      
5 C -0.177      
6 H 0.258      
7 H 0.094      
8 H 0.141      
9 H 0.117      
10 H 0.133      
11 H 0.112      
12 H 0.109      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.875 -0.050 -1.143 3.095
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.802 -0.145 -5.223
y -0.145 -24.747 0.657
z -5.223 0.657 -26.192
Traceless
 xyz
x -4.332 -0.145 -5.223
y -0.145 3.250 0.657
z -5.223 0.657 1.082
Polar
3z2-r22.165
x2-y2-5.055
xy-0.145
xz-5.223
yz0.657


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.783 0.134 -0.099
y 0.134 5.540 -0.038
z -0.099 -0.038 4.994


<r2> (average value of r2) Å2
<r2> 139.929
(<r2>)1/2 11.829