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

using model chemistry: MP2_cp_opt/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-56.200489
Energy at 298.15K-56.205630
HF Energy-56.200489
Nuclear repulsion energy11.945353
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/6-31+G**
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' 3721 3500 11.74      
2 A' 3701 3481 52.05      
3 A' 3557 3346 2.19      
4 A' 3539 3329 34.70      
5 A' 1711 1609 7.93      
6 A' 1698 1597 39.08      
7 A' 1099 1033 62.29      
8 A' 1081 1016 424.51      
9 A' 408 384 30.19      
10 A' 134 126 42.59      
11 A' 59 55 140.99      
12 A" 3727 3506 5.22      
13 A" 3727 3505 6.73      
14 A" 1729 1627 33.99      
15 A" 1707 1606 17.64      
16 A" 236 222 92.22      
17 A" 110 104 48.36      
18 A" 60 56 0.42      

Unscaled Zero Point Vibrational Energy (zpe) 16001.5 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 15051.0 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/6-31+G**
ABC
4.29272 0.16987 0.16741

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2_cp_opt/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.360 0.749 0.000
N2 -0.017 1.691 0.000
N3 -0.017 -1.614 0.000
H4 0.335 2.175 0.817
H5 0.335 2.175 -0.817
H6 -0.958 -1.239 0.000
H7 0.084 -2.202 -0.818
H8 0.084 -2.202 0.818

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.01512.39241.64341.64342.38533.07433.0743
N21.01513.30521.01201.01203.07833.97963.9796
N32.39243.30523.89133.89131.01301.01221.0122
H41.64341.01203.89131.63353.74094.67854.3837
H51.64341.01203.89131.63353.74094.38374.6785
H62.38533.07831.01303.74093.74091.63761.6376
H73.07433.97961.01224.67854.38371.63761.6351
H83.07433.97961.01224.38374.67851.63761.6351

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 108.330 H1 N2 H5 108.330
H1 H3 N6 77.371 H1 H3 H7 123.926
H1 H3 H8 123.926 N2 H1 H3 149.165
H4 N2 H5 107.616 N6 H3 H7 107.917
N6 H3 H8 107.917 H7 H3 H8 107.736
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability