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

using model chemistry: PBEPBE_cp/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 PBEPBE_cp/6-31+G**
 hartrees
Energy at 0K-56.480199
Energy at 298.15K 
HF Energy-56.480199
Nuclear repulsion energy11.797445
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/6-31+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 Ag 3522 3482 0.00      
2 Ag 3378 3339 0.00      
3 Ag 1636 1617 0.00      
4 Ag 1046 1034 0.00      
5 Ag 466 460 0.00      
6 Ag 149 147 0.00      
7 Au 3549 3508 6.14      
8 Au 1653 1634 46.95      
9 Au 252 249 100.56      
10 Au 98 97 28.18      
11 Bg 3549 3508 0.00      
12 Bg 1637 1619 0.00      
13 Bg 123 122 0.00      
14 Bu 3522 3482 42.07      
15 Bu 3382 3343 49.24      
16 Bu 1614 1596 33.40      
17 Bu 1012 1000 448.08      
18 Bu 94i 93i 259.46      

Unscaled Zero Point Vibrational Energy (zpe) 15245.4 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 15071.6 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 PBEPBE/6-31+G**
ABC
4.47857 0.19211 0.18846

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.703 0.799 0.000
N2 0.000 1.547 0.000
N3 0.000 -1.547 0.000
H4 0.167 2.132 0.823
H5 0.167 2.132 -0.823
H6 -0.703 -0.799 0.000
H7 -0.167 -2.132 -0.823
H8 -0.167 -2.132 0.823

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.02672.44911.65591.65592.12863.16623.1662
N21.02673.09421.02351.02352.44913.77373.7737
N32.44913.09423.77373.77371.02671.02351.0235
H41.65591.02353.77371.64643.16624.58294.2770
H51.65591.02353.77371.64643.16624.27704.5829
H62.12862.44911.02673.16623.16621.65591.6559
H73.16623.77371.02354.58294.27701.65591.6464
H83.16623.77371.02354.27704.58291.65591.6464

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/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.336      
2 N -0.932      
3 N -0.932      
4 H 0.298      
5 H 0.298      
6 H 0.336      
7 H 0.298      
8 H 0.298      


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> 65.306
(<r2>)1/2 8.081