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

using model chemistry: M06-2X/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no    
1 2 no    

Conformer 1 ()

Jump to S1C2
Energy calculated at M06-2X/6-311G**
 hartrees
Energy at 0K-113.090180
Energy at 298.15K-113.095869
HF Energy-113.090180
Nuclear repulsion energy40.875127
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 M06-2X/6-311G**
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 Ag 3615 3615 0.00      
2 Ag 3488 3488 0.00      
3 Ag 1683 1683 0.00      
4 Ag 1114 1114 0.00      
5 Ag 500 500 0.00      
6 Ag 177 177 0.00      
7 Au 3639 3639 4.03      
8 Au 1702 1702 37.73      
9 Au 262 262 97.60      
10 Au 117 117 25.66      
11 Bg 3639 3639 0.00      
12 Bg 1689 1689 0.00      
13 Bg 141 141 0.00      
14 Bu 3615 3615 38.70      
15 Bu 3494 3494 23.50      
16 Bu 1658 1658 25.10      
17 Bu 1086 1086 399.47      
18 Bu 176 176 274.12      

Unscaled Zero Point Vibrational Energy (zpe) 15896.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15896.9 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 M06-2X/6-311G**
ABC
4.59832 0.19847 0.19464

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.683 0.770 0.000
N2 0.000 1.523 0.000
N3 0.000 -1.523 0.000
H4 0.186 2.098 0.814
H5 0.186 2.098 -0.814
H6 -0.683 -0.770 0.000
H7 -0.186 -2.098 -0.814
H8 -0.186 -2.098 0.814

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.01652.39221.63451.63452.05913.10533.1053
N21.01653.04501.01371.01372.39223.71523.7152
N32.39223.04503.71523.71521.01651.01371.0137
H41.63451.01373.71521.62723.10534.51544.2120
H51.63451.01373.71521.62723.10534.21204.5154
H62.05912.39221.01653.10533.10531.63451.6345
H73.10533.71521.01374.51544.21201.63451.6272
H83.10533.71521.01374.21204.51541.63451.6272

picture of Ammonia Dimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 N2 H4 107.243 H1 N2 H5 107.243
H1 H3 N6 58.842 H1 H3 H7 126.608
H1 H3 H8 126.608 N2 H1 H3 121.158
H4 N2 H5 106.759 N6 H3 H7 107.243
N6 H3 H8 107.243 H7 H3 H8 106.759
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.227      
2 N -0.651      
3 N -0.651      
4 H 0.212      
5 H 0.212      
6 H 0.227      
7 H 0.212      
8 H 0.212      


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
Primitive
 xyz
x -16.658 3.506 0.000
y 3.506 -9.312 0.000
z 0.000 0.000 -12.406
Traceless
 xyz
x -5.799 3.506 0.000
y 3.506 5.220 0.000
z 0.000 0.000 0.579
Polar
3z2-r21.158
x2-y2-7.346
xy3.506
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.462 0.059 0.000
y 0.059 3.627 0.000
z 0.000 0.000 2.929


<r2> (average value of r2) Å2
<r2> 62.951
(<r2>)1/2 7.934

Conformer 2 ()

Jump to S1C1
Energy calculated at M06-2X/6-311G**
 hartrees
Energy at 0K-113.090180
Energy at 298.15K-113.095861
HF Energy-113.090180
Nuclear repulsion energy40.874786
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 M06-2X/6-311G**
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3615 3615 16.69      
2 A' 3615 3615 21.89      
3 A' 3495 3495 23.46      
4 A' 3488 3488 0.04      
5 A' 1683 1683 0.00      
6 A' 1658 1658 25.07      
7 A' 1114 1114 0.00      
8 A' 1087 1087 399.06      
9 A' 500 500 0.00      
10 A' 176 176 0.45      
11 A' 175 175 273.88      
12 A" 3639 3639 3.62      
13 A" 3639 3639 0.40      
14 A" 1703 1703 37.69      
15 A" 1689 1689 0.00      
16 A" 261 261 97.89      
17 A" 139 139 0.02      
18 A" 116 116 25.47      

Unscaled Zero Point Vibrational Energy (zpe) 15895.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15895.2 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 M06-2X/6-311G**
ABC
4.59839 0.19845 0.19462

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.170 0.682 0.000
N2 -0.027 1.672 0.000
N3 -0.027 -1.582 0.000
H4 0.343 2.115 0.821
H5 0.343 2.115 -0.821
H6 -1.021 -1.424 0.000
H7 0.271 -2.056 -0.835
H8 0.271 -2.056 0.835

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.00902.27281.66031.66032.41942.86422.8642
N21.00903.25381.00361.00363.25133.83153.8315
N32.27283.25383.80493.80491.00651.00531.0053
H41.66031.00363.80491.64233.88024.48794.1711
H51.66031.00363.80491.64233.88024.17114.4879
H62.41943.25131.00653.88023.88021.66331.6633
H72.86423.83151.00534.48794.17111.66331.6702
H82.86423.83151.00534.17114.48791.66331.6702

picture of Ammonia Dimer state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 N2 H4 111.167 H1 N2 H5 111.167
H1 H3 N6 85.925 H1 H3 H7 116.336
H1 H3 H8 116.336 N2 H1 H3 163.785
H4 N2 H5 109.813 N6 H3 H7 111.541
N6 H3 H8 111.541 H7 H3 H8 112.329
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.227      
2 N -0.651      
3 N -0.651      
4 H 0.212      
5 H 0.212      
6 H 0.227      
7 H 0.212      
8 H 0.212      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.658 3.515 0.000
y 3.515 -9.317 0.000
z 0.000 0.000 -12.406
Traceless
 xyz
x -5.796 3.515 0.000
y 3.515 5.215 0.000
z 0.000 0.000 0.581
Polar
3z2-r21.163
x2-y2-7.341
xy3.515
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.462 0.060 0.000
y 0.060 3.627 0.000
z 0.000 0.000 2.929


<r2> (average value of r2) Å2
<r2> 62.956
(<r2>)1/2 7.934