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

using model chemistry: PBEPBE_cp/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no    
Energy calculated at PBEPBE_cp/6-31G*
 hartrees
Energy at 0K-56.470441
Energy at 298.15K 
HF Energy-56.470441
Nuclear repulsion energy11.777670
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 PBEPBE/6-31G*
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 3466 3416 0.00      
2 Ag 3332 3284 0.00      
3 Ag 1693 1669 0.00      
4 Ag 1157 1141 0.00      
5 Ag 517 509 0.00      
6 Ag 167 165 0.00      
7 Au 3491 3441 0.74      
8 Au 1709 1685 26.84      
9 Au 273 269 115.07      
10 Au 109 107 34.97      
11 Bg 3490 3440 0.00      
12 Bg 1697 1673 0.00      
13 Bg 146 144 0.00      
14 Bu 3466 3416 21.45      
15 Bu 3336 3288 50.11      
16 Bu 1660 1636 11.94      
17 Bu 1127 1111 305.66      
18 Bu 106 104 345.39      

Unscaled Zero Point Vibrational Energy (zpe) 15470.5 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 15249.3 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 PBEPBE/6-31G*
ABC
4.52924 0.19900 0.19518

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.673 0.741 0.000
N2 0.000 1.521 0.000
N3 0.000 -1.521 0.000
H4 0.238 2.096 0.817
H5 0.238 2.096 -0.817
H6 -0.673 -0.741 0.000
H7 -0.238 -2.096 -0.817
H8 -0.238 -2.096 0.817

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.03002.35991.64071.64072.00303.09013.0901
N21.03003.04111.02721.02722.35993.71533.7153
N32.35993.04113.71533.71531.03001.02721.0272
H41.64071.02723.71531.63353.09014.52444.2192
H51.64071.02723.71531.63353.09014.21924.5244
H62.00302.35991.03003.09013.09011.64071.6407
H73.09013.71531.02724.52444.21921.64071.6335
H83.09013.71531.02724.21924.52441.64071.6335

picture of Ammonia Dimer state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.325      
2 N -0.916      
3 N -0.916      
4 H 0.295      
5 H 0.295      
6 H 0.325      
7 H 0.295      
8 H 0.295      


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> 62.771
(<r2>)1/2 7.923