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All results from a given calculation for NH3NH3 (Ammonia Dimer)

using model chemistry: MP2_cp_opt/6-311+G(3df,2pd)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no    
Energy calculated at MP2_cp_opt/6-311+G(3df,2pd)
 hartrees
Energy at 0K-56.219081
Energy at 298.15K 
HF Energy-56.219081
Nuclear repulsion energy11.956708
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_cp_opt/6-311+G(3df,2pd)
Rotational Constants (cm-1) from geometry optimized at MP2_cp_opt/6-311+G(3df,2pd)
ABC
4.25539 0.17431 0.17191

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2_cp_opt/6-311+G(3df,2pd)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.325 0.720 0.000
N2 -0.020 1.675 0.000
N3 -0.020 -1.585 0.000
H4 0.371 2.136 0.811
H5 0.371 2.136 -0.811
H6 -0.981 -1.266 0.000
H7 0.095 -2.177 -0.812
H8 0.095 -2.177 0.812

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.01532.33041.63281.63282.37633.01753.0175
N21.01533.25981.01161.01163.09353.93833.9383
N32.33043.25983.82843.82841.01261.01181.0118
H41.63281.01163.82841.62233.74934.61694.3221
H51.63281.01163.82841.62233.74934.32214.6169
H62.37633.09351.01263.74933.74931.62711.6271
H73.01753.93831.01184.61694.32211.62711.6247
H83.01753.93831.01184.32214.61691.62711.6247

picture of Ammonia Dimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 N2 H4 107.329 H1 N2 H5 107.329
H1 H3 N6 80.128 H1 H3 H7 124.199
H1 H3 H8 124.199 N2 H1 H3 151.647
H4 N2 H5 106.612 N6 H3 H7 106.979
N6 H3 H8 106.979 H7 H3 H8 106.815
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability