All results from a given calculation for NH3NH3 (Ammonia Dimer)
using model chemistry: CCSD(T)/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 CCSD(T)/6-311+G(3df,2pd)
| hartrees |
Energy at 0K | -112.957250 |
Energy at 298.15K | |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 39.887833 |
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 CCSD(T)/6-311+G(3df,2pd)
Geometric Data calculated at CCSD(T)/6-311+G(3df,2pd)
Point Group is Cs
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability