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All results from a given calculation for H2ONH3 (Water Ammonia Dimer)

using model chemistry: MP2_cp/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 MP2_cp/6-31+G**
 hartrees
Energy at 0K-132.634616
Energy at 298.15K-132.627816
Nuclear repulsion energy 
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 MP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
ABC
4.87658 0.20706 0.20511

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.013 0.597 0.000
O2 -0.037 1.576 0.000
N3 -0.037 -1.393 0.000
H4 0.889 1.856 0.000
H5 0.809 -1.958 0.000
H6 -0.577 -1.674 0.816
H7 -0.577 -1.674 -0.816

Atom - Atom Distances (Å)
  H1 O2 N3 H4 H5 H6 H7
H10.98041.99081.53392.67642.48352.4835
O20.98042.96940.96753.63423.39363.3936
N31.99082.96943.37861.01741.01741.0174
H41.53390.96753.37863.81503.90773.9077
H52.67643.63421.01743.81501.63301.6330
H62.48353.39361.01743.90771.63301.6317
H72.48353.39361.01743.90771.63301.6317

picture of Water Ammonia Dimer state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability