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 H2ONH3 (Water Ammonia Dimer)

using model chemistry: MP2/6-31+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 MP2/6-31+G**
 hartrees
Energy at 0K-132.564439
Energy at 298.15K 
HF Energy-132.203856
Counterpoise corrected energy-132.635009
CP Energy at 298.15K-132.639278
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy38.563527
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
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 O2 H4 103.897 H1 N3 H5 122.294
H1 N3 H6 106.773 H1 N3 H7 106.773
O2 H1 N3 175.651 H5 N3 H6 106.742
H5 N3 H7 106.742 H6 N3 H7 106.621
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability