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

using model chemistry: HF_cp/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 HF_cp/aug-cc-pVTZ
 hartrees
Energy at 0K-56.220789
Energy at 298.15K 
HF Energy-56.220789
Nuclear repulsion energy12.107340
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/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 Ag 3806 3465 0.00      
2 Ag 3683 3353 0.00      
3 Ag 1793 1632 0.00      
4 Ag 1131 1030 0.00      
5 Ag 366 334 0.00      
6 Ag 95 86 0.00      
7 Au 3811 3469 11.65      
8 Au 1799 1638 30.42      
9 Au 186 169 92.18      
10 Au 69 62 18.12      
11 Bg 3811 3469 0.00      
12 Bg 1790 1630 0.00      
13 Bg 88 80 0.00      
14 Bu 3807 3466 34.26      
15 Bu 3684 3354 8.12      
16 Bu 1781 1621 29.09      
17 Bu 1111 1012 373.92      
18 Bu 57i 52i 182.00      

Unscaled Zero Point Vibrational Energy (zpe) 16376.1 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 14908.8 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/aug-cc-pVTZ
ABC
4.71890 0.15904 0.15655

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.675 0.975 0.000
N2 0.000 1.712 0.000
N3 0.000 -1.712 0.000
H4 0.157 2.279 0.807
H5 0.157 2.279 -0.807
H6 -0.675 -0.975 0.000
H7 -0.157 -2.279 -0.807
H8 -0.157 -2.279 0.807

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H10.99962.77121.61881.61882.37243.45453.4545
N20.99963.42490.99870.99872.77124.07524.0752
N32.77123.42494.07524.07520.99960.99870.9987
H41.61880.99874.07521.61493.45454.84564.5686
H51.61880.99874.07521.61493.45454.56864.8456
H62.37242.77120.99963.45453.45451.61881.6188
H73.45454.07520.99874.84564.56861.61881.6149
H83.45454.07520.99874.56864.84561.61881.6149

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/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.232      
2 N -0.587      
3 N -0.587      
4 H 0.178      
5 H 0.178      
6 H 0.232      
7 H 0.178      
8 H 0.178      


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> 75.458
(<r2>)1/2 8.687