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All results from a given calculation for H2OCH3OH (water methanol dimer)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at HF/6-31+G**
 hartrees
Energy at 0K-191.091893
Energy at 298.15K 
Counterpoise corrected energy-191.091023
CP Energy at 298.15K-191.096333
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy78.641776
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 HF/6-31+G**
Rotational Constants (cm-1) from geometry optimized at HF/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31+G**

Point Group is C1

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.439      
2 O -0.789      
3 O -0.652      
4 H 0.358      
5 H 0.371      
6 C -0.096      
7 H 0.113      
8 H 0.137      
9 H 0.119      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.731 0.684 -0.432 2.848
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.032 1.601 -6.114
y 1.601 -19.113 2.117
z -6.114 2.117 -18.835
Traceless
 xyz
x -1.058 1.601 -6.114
y 1.601 0.320 2.117
z -6.114 2.117 0.737
Polar
3z2-r21.475
x2-y2-0.919
xy1.601
xz-6.114
yz2.117


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


<r2> (average value of r2) Å2
<r2> 94.860
(<r2>)1/2 9.740