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 NH3NH3 (Ammonia Dimer)

using model chemistry: MP2_cp_opt/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-56.220289
Energy at 298.15K-56.225359
HF Energy-56.220289
Nuclear repulsion energy11.949783
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/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3639 3457 13.26      
2 A' 3615 3434 56.07      
3 A' 3496 3322 4.85      
4 A' 3474 3300 46.49      
5 A' 1675 1591 4.77      
6 A' 1660 1577 16.06      
7 A' 1074 1020 27.72      
8 A' 1056 1003 254.65      
9 A' 397 377 23.16      
10 A' 136 129 19.45      
11 A' 41 39 125.93      
12 A" 3646 3464 6.04      
13 A" 3646 3464 10.11      
14 A" 1689 1604 11.32      
15 A" 1671 1587 9.89      
16 A" 227 215 53.51      
17 A" 102 97 41.53      
18 A" 57 54 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 15649.9 cm-1
Scaled (by 0.95) Zero Point Vibrational Energy (zpe) 14867.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2_cp_opt/aug-cc-pVTZ
ABC
4.33224 0.17711 0.17451

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2_cp_opt/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.378 0.719 0.000
N2 -0.016 1.655 0.000
N3 -0.016 -1.577 0.000
H4 0.353 2.135 0.811
H5 0.353 2.135 -0.811
H6 -0.950 -1.182 0.000
H7 0.048 -2.178 -0.812
H8 0.048 -2.178 0.812

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.01582.32981.63211.63212.31913.02683.0268
N21.01583.23231.01221.01222.98723.91893.9189
N32.32983.23233.81783.81781.01331.01241.0124
H41.63211.01223.81781.62183.65554.61874.3241
H51.63211.01223.81781.62183.65554.32414.6187
H62.31912.98721.01333.65553.65551.62681.6268
H73.02683.91891.01244.61874.32411.62681.6243
H83.02683.91891.01244.32414.61871.62681.6243

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 107.182 H1 N2 H5 107.182
H1 H3 N6 76.824 H1 H3 H7 125.049
H1 H3 H8 125.049 N2 H1 H3 147.419
H4 N2 H5 106.478 N6 H3 H7 106.848
N6 H3 H8 106.848 H7 H3 H8 106.686
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability