return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for NH3NH3 (Ammonia Dimer)

using model chemistry: HF_cp/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no    
Energy calculated at HF_cp/3-21G
 hartrees
Energy at 0K-55.872190
Energy at 298.15K 
HF Energy-55.872190
Nuclear repulsion energy12.022650
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 HF/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3789 3431 0.00      
2 Ag 3628 3285 0.00      
3 Ag 1863 1687 0.00      
4 Ag 1007 912 0.00      
5 Ag 564 511 0.00      
6 Ag 187 170 0.00      
7 Au 3786 3429 0.83      
8 Au 1890 1712 47.79      
9 Au 304 275 107.49      
10 Au 139 126 33.15      
11 Bg 3785 3428 0.00      
12 Bg 1874 1697 0.00      
13 Bg 203 184 0.00      
14 Bu 3791 3433 50.60      
15 Bu 3633 3290 22.06      
16 Bu 1846 1672 34.52      
17 Bu 926 838 801.09      
18 Bu 57 52 333.41      

Unscaled Zero Point Vibrational Energy (zpe) 16635.9 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 15065.4 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 HF/3-21G
ABC
4.69415 0.19594 0.19153

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.636 0.761 0.000
N2 0.000 1.539 0.000
N3 0.000 -1.539 0.000
H4 0.073 2.096 0.831
H5 0.073 2.096 -0.831
H6 -0.636 -0.761 0.000
H7 -0.073 -2.096 -0.831
H8 -0.073 -2.096 0.831

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.00432.38651.67011.67011.98423.05973.0597
N21.00433.07751.00361.00362.38653.72973.7297
N32.38653.07753.72973.72971.00431.00361.0036
H41.67011.00363.72971.66223.05974.51284.1955
H51.67011.00363.72971.66223.05974.19554.5128
H61.98422.38651.00433.05973.05971.67011.6701
H73.05973.72971.00364.51284.19551.67011.6622
H83.05973.72971.00364.19554.51281.67011.6622

picture of Ammonia Dimer state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.327      
2 N -0.905      
3 N -0.905      
4 H 0.289      
5 H 0.289      
6 H 0.327      
7 H 0.289      
8 H 0.289      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 62.932
(<r2>)1/2 7.933