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

using model chemistry: B97D3/6-31G*

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 B97D3/6-31G*
 hartrees
Energy at 0K-113.038146
Energy at 298.15K-113.043624
HF Energy-113.038146
Nuclear repulsion energy 
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 B97D3/6-31G*
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 3485 3416 0.00      
2 Ag 3348 3282 0.00      
3 Ag 1714 1680 0.00      
4 Ag 1171 1148 0.00      
5 Ag 502 492 0.00      
6 Ag 159 156 0.00      
7 Au 3501 3432 2.04      
8 Au 1727 1693 26.90      
9 Au 258 253 121.23      
10 Au 95 94 31.48      
11 Bg 3500 3432 0.00      
12 Bg 1716 1682 0.00      
13 Bg 131 129 0.00      
14 Bu 3484 3416 14.64      
15 Bu 3349 3283 39.30      
16 Bu 1684 1651 12.67      
17 Bu 1142 1119 303.98      
18 Bu 103 101 328.03      

Unscaled Zero Point Vibrational Energy (zpe) 15533.8 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 15229.4 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 B97D3/6-31G*
ABC
4.55989 0.19117 0.18767

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.672 0.780 0.000
N2 0.000 1.553 0.000
N3 0.000 -1.553 0.000
H4 0.236 2.127 0.814
H5 0.236 2.127 -0.814
H6 -0.672 -0.780 0.000
H7 -0.236 -2.127 -0.814
H8 -0.236 -2.127 0.814

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.02492.42831.63341.63342.05953.15233.1523
N21.02493.10691.02331.02332.42833.77673.7767
N32.42833.10693.77673.77671.02491.02331.0233
H41.63341.02333.77671.62823.15234.57914.2799
H51.63341.02333.77671.62823.15234.27994.5791
H62.05952.42831.02493.15233.15231.63341.6334
H73.15233.77671.02334.57914.27991.63341.6282
H83.15233.77671.02334.27994.57911.63341.6282

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 105.775 H1 N2 H5 105.775
H1 H3 N6 57.074 H1 H3 H7 127.033
H1 H3 H8 127.033 N2 H1 H3 122.926
H4 N2 H5 105.414 N6 H3 H7 105.775
N6 H3 H8 105.775 H7 H3 H8 105.414
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.324      
2 N -0.910      
3 N -0.910      
4 H 0.293      
5 H 0.293      
6 H 0.324      
7 H 0.293      
8 H 0.293      


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 -16.195 4.510 0.000
y 4.510 -9.186 0.000
z 0.000 0.000 -12.328
Traceless
 xyz
x -5.438 4.510 0.000
y 4.510 5.076 0.000
z 0.000 0.000 0.362
Polar
3z2-r20.724
x2-y2-7.010
xy4.510
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.863 0.023 0.000
y 0.023 3.623 0.000
z 0.000 0.000 2.809


<r2> (average value of r2) Å2
<r2> 64.724
(<r2>)1/2 8.045

Conformer 2 ()

Jump to S1C1
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-113.038146
Energy at 298.15K-113.043627
HF Energy-113.038146
Nuclear repulsion energy 
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 B97D3/6-31G*
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' 3484 3416 0.13      
2 A' 3484 3415 14.53      
3 A' 3349 3283 39.34      
4 A' 3348 3282 0.10      
5 A' 1714 1680 0.00      
6 A' 1684 1651 12.66      
7 A' 1171 1148 0.00      
8 A' 1142 1119 304.04      
9 A' 502 492 0.00      
10 A' 159 156 0.00      
11 A' 104 102 328.13      
12 A" 3501 3432 2.02      
13 A" 3500 3432 0.02      
14 A" 1727 1693 26.89      
15 A" 1716 1682 0.00      
16 A" 259 254 121.08      
17 A" 132 129 0.00      
18 A" 96 94 31.59      

Unscaled Zero Point Vibrational Energy (zpe) 15534.5 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 15230.1 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 B97D3/6-31G*
ABC
4.56023 0.19122 0.18771

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.672 0.779 0.000
N2 -0.000 1.553 0.000
N3 -0.000 -1.553 0.000
H4 0.236 2.127 0.814
H5 0.236 2.127 -0.814
H6 -0.672 -0.780 0.000
H7 -0.236 -2.127 -0.814
H8 -0.236 -2.127 0.814

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.02502.42711.63341.63342.05833.15113.1511
N21.02503.10651.02331.02332.42803.77633.7763
N32.42713.10653.77623.77621.02491.02331.0233
H41.63341.02333.77621.62823.15204.57864.2793
H51.63341.02333.77621.62823.15204.27934.5786
H62.05832.42801.02493.15203.15201.63341.6334
H73.15113.77631.02334.57864.27931.63341.6283
H83.15113.77631.02334.27934.57861.63341.6283

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 105.777 H1 N2 H5 105.777
H1 H3 N6 57.070 H1 H3 H7 127.027
H1 H3 H8 127.027 N2 H1 H3 122.987
H4 N2 H5 105.415 N6 H3 H7 105.775
N6 H3 H8 105.775 H7 H3 H8 105.426
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.324      
2 N -0.910      
3 N -0.910      
4 H 0.293      
5 H 0.293      
6 H 0.324      
7 H 0.293      
8 H 0.293      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.001 -0.003 0.000 0.003
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.197 4.511 0.000
y 4.511 -9.190 0.000
z 0.000 0.000 -12.328
Traceless
 xyz
x -5.438 4.511 0.000
y 4.511 5.072 0.000
z 0.000 0.000 0.365
Polar
3z2-r20.731
x2-y2-7.007
xy4.511
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.863 0.023 0.000
y 0.023 3.623 0.000
z 0.000 0.000 2.809


<r2> (average value of r2) Å2
<r2> 64.710
(<r2>)1/2 8.044