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All results from a given calculation for H2OH2CO (water formaldehyde 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-189.913120
Energy at 298.15K 
Counterpoise corrected energy-189.912686
CP Energy at 298.15K-189.915415
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy68.394412
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 0.406      
2 O -0.776      
3 O -0.446      
4 H 0.364      
5 C 0.201      
6 H 0.138      
7 H 0.112      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.325 1.052 1.253 2.106
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.506 -6.365 3.282
y -6.365 -18.955 -0.300
z 3.282 -0.300 -18.387
Traceless
 xyz
x 3.165 -6.365 3.282
y -6.365 -2.008 -0.300
z 3.282 -0.300 -1.157
Polar
3z2-r2-2.313
x2-y23.448
xy-6.365
xz3.282
yz-0.300


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> 78.120
(<r2>)1/2 8.839