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

using model chemistry: MP2_cp/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/6-311+G(3df,2pd)
 hartrees
Energy at 0K-56.219076
Energy at 298.15K 
HF Energy-56.219076
Nuclear repulsion energy11.956046
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 MP2/6-311+G(3df,2pd)
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' 3660 3477 14.07      
2 A' 3631 3450 65.84      
3 A' 3517 3342 3.29      
4 A' 3489 3315 59.84      
5 A' 1669 1586 8.23      
6 A' 1655 1573 16.88      
7 A' 1067 1014 45.51      
8 A' 1052 1000 252.04      
9 A' 390 370 34.29      
10 A' 141 134 17.94      
11 A' 37 35 109.33      
12 A" 3667 3484 12.88      
13 A" 3667 3483 5.47      
14 A" 1688 1603 12.51      
15 A" 1666 1583 13.82      
16 A" 238 226 49.45      
17 A" 103 98 47.90      
18 A" 43 41 1.01      

Unscaled Zero Point Vibrational Energy (zpe) 15690.1 cm-1
Scaled (by 0.95) Zero Point Vibrational Energy (zpe) 14905.6 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 MP2/6-311+G(3df,2pd)
ABC
4.22618 0.17715 0.17472

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2pd)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.308 0.702 0.000
N2 -0.021 1.663 0.000
N3 -0.021 -1.569 0.000
H4 0.378 2.118 0.811
H5 0.378 2.118 -0.811
H6 -0.991 -1.277 0.000
H7 0.110 -2.158 -0.812
H8 0.110 -2.158 0.812

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.01562.29491.63311.63312.36732.97972.9797
N21.01563.23201.01171.01173.09593.90843.9084
N32.29493.23203.79613.79611.01271.01181.0118
H41.63311.01173.79611.62213.74914.58144.2841
H51.63311.01173.79611.62213.74914.28414.5814
H62.36733.09591.01273.74913.74911.62691.6269
H72.97973.90841.01184.58144.28411.62691.6248
H82.97973.90841.01184.28414.58141.62691.6248

picture of Ammonia Dimer state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability