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

using model chemistry: HF_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 HF_cp/6-31+G**
 hartrees
Energy at 0K-56.200899
Energy at 298.15K 
HF Energy-56.200899
Nuclear repulsion energy12.083522
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/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 3850 3481 0.00      
2 Ag 3706 3351 0.00      
3 Ag 1806 1633 0.00      
4 Ag 1136 1027 0.00      
5 Ag 418 378 0.00      
6 Ag 111 100 0.00      
7 Au 3856 3486 11.65      
8 Au 1819 1644 57.53      
9 Au 218 197 124.26      
10 Au 73 66 22.93      
11 Bg 3856 3486 0.00      
12 Bg 1804 1632 0.00      
13 Bg 89 81 0.00      
14 Bu 3851 3482 40.71      
15 Bu 3708 3352 7.07      
16 Bu 1792 1620 48.29      
17 Bu 1106 1000 541.27      
18 Bu 85i 76i 226.48      

Unscaled Zero Point Vibrational Energy (zpe) 16555.7 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 14969.6 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 HF/6-31+G**
ABC
4.69736 0.16818 0.16535

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.675 0.924 0.000
N2 0.000 1.663 0.000
N3 0.000 -1.663 0.000
H4 0.142 2.230 0.811
H5 0.142 2.230 -0.811
H6 -0.675 -0.924 0.000
H7 -0.142 -2.230 -0.811
H8 -0.142 -2.230 0.811

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.00132.67331.62801.62802.28793.35753.3575
N21.00133.32621.00011.00012.67333.97963.9796
N32.67333.32623.97963.97961.00131.00011.0001
H41.62801.00013.97961.62293.35754.75514.4696
H51.62801.00013.97961.62293.35754.46964.7551
H62.28792.67331.00133.35753.35751.62801.6280
H73.35753.97961.00014.75514.46961.62801.6229
H83.35753.97961.00014.46964.75511.62801.6229

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/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.327      
2 N -0.912      
3 N -0.912      
4 H 0.292      
5 H 0.292      
6 H 0.327      
7 H 0.292      
8 H 0.292      


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> 72.008
(<r2>)1/2 8.486