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

using model chemistry: BLYP/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 BLYP/6-31G
 hartrees
Energy at 0K-113.014551
Energy at 298.15K-113.020167
HF Energy-113.014551
Nuclear repulsion energy40.687896
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 BLYP/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 3560 3533 0.00      
2 Ag 3372 3347 0.00      
3 Ag 1664 1651 0.00      
4 Ag 857 851 0.00      
5 Ag 502 498 0.00      
6 Ag 172 171 0.00      
7 Au 3593 3566 0.15      
8 Au 1696 1683 49.22      
9 Au 301 299 82.10      
10 Au 132 131 32.79      
11 Bg 3592 3565 0.00      
12 Bg 1675 1663 0.00      
13 Bg 189 187 0.00      
14 Bu 3561 3534 59.68      
15 Bu 3385 3359 78.93      
16 Bu 1644 1632 37.42      
17 Bu 680 675 817.30      
18 Bu 151 149 312.32      

Unscaled Zero Point Vibrational Energy (zpe) 15362.5 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 15245.8 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 BLYP/6-31G
ABC
4.53491 0.19770 0.19292

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.636 0.730 0.000
N2 0.000 1.532 0.000
N3 0.000 -1.532 0.000
H4 0.044 2.093 0.850
H5 0.044 2.093 -0.850
H6 -0.636 -0.730 0.000
H7 -0.044 -2.093 -0.850
H8 -0.044 -2.093 0.850

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.02322.35001.71161.71161.93733.02593.0259
N21.02323.06361.01961.01962.35003.72323.7232
N32.35003.06363.72323.72321.02321.01961.0196
H41.71161.01963.72321.70043.02594.51864.1865
H51.71161.01963.72321.70043.02594.18654.5186
H61.93732.35001.02323.02593.02591.71161.7116
H73.02593.72321.01964.51864.18651.71161.7004
H83.02593.72321.01964.18654.51861.71161.7004

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 113.839 H1 N2 H5 113.839
H1 H3 N6 54.154 H1 H3 H7 122.774
H1 H3 H8 122.774 N2 H1 H3 125.846
H4 N2 H5 113.005 N6 H3 H7 113.839
N6 H3 H8 113.839 H7 H3 H8 113.005
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.294      
2 N -0.819      
3 N -0.819      
4 H 0.262      
5 H 0.262      
6 H 0.294      
7 H 0.262      
8 H 0.262      


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 -16.871 2.513 0.000
y 2.513 -8.632 0.000
z 0.000 0.000 -11.815
Traceless
 xyz
x -6.647 2.513 0.000
y 2.513 5.711 0.000
z 0.000 0.000 0.936
Polar
3z2-r21.872
x2-y2-8.239
xy2.513
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.375 -0.179 0.000
y -0.179 3.716 0.000
z 0.000 0.000 2.671


<r2> (average value of r2) Å2
<r2> 62.914
(<r2>)1/2 7.932

Conformer 2 ()

Jump to S1C1
Energy calculated at BLYP/6-31G
 hartrees
Energy at 0K-113.014551
Energy at 298.15K-113.020161
HF Energy-113.014551
Nuclear repulsion energy40.686612
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 BLYP/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' 3562 3535 59.70      
2 A' 3561 3534 0.13      
3 A' 3385 3360 78.95      
4 A' 3373 3347 0.00      
5 A' 1663 1651 0.00      
6 A' 1644 1631 37.58      
7 A' 856 850 0.00      
8 A' 678 672 820.29      
9 A' 501 497 0.00      
10 A' 172 171 0.00      
11 A' 150 149 311.37      
12 A" 3594 3567 0.16      
13 A" 3593 3566 0.00      
14 A" 1696 1683 49.35      
15 A" 1675 1662 0.00      
16 A" 300 298 81.56      
17 A" 188 187 0.00      
18 A" 131 130 32.91      

Unscaled Zero Point Vibrational Energy (zpe) 15361.1 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 15244.4 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 BLYP/6-31G
ABC
4.53528 0.19763 0.19286

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.175 0.664 0.000
N2 -0.020 1.668 0.000
N3 -0.020 -1.598 0.000
H4 0.244 2.159 0.851
H5 0.244 2.159 -0.851
H6 -1.018 -1.397 0.000
H7 0.314 -2.040 -0.854
H8 0.314 -2.040 0.854

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.02312.26961.72191.72192.38132.83862.8386
N21.02313.26561.01701.01703.22363.81963.8196
N32.26963.26563.86093.86091.01831.01821.0182
H41.72191.01703.86091.70133.86824.53254.1996
H51.72191.01703.86091.70133.86824.19964.5325
H62.38133.22361.01833.86823.86821.70811.7081
H72.83863.81961.01824.53254.19961.70811.7086
H82.83863.81961.01824.19964.53251.70811.7086

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 115.134 H1 N2 H5 115.134
H1 H3 N6 83.570 H1 H3 H7 113.864
H1 H3 H8 113.864 N2 H1 H3 164.091
H4 N2 H5 113.526 N6 H3 H7 114.006
N6 H3 H8 114.006 H7 H3 H8 114.075
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.294      
2 N -0.819      
3 N -0.819      
4 H 0.263      
5 H 0.263      
6 H 0.294      
7 H 0.263      
8 H 0.263      


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 -16.872 2.500 0.000
y 2.500 -8.634 0.000
z 0.000 0.000 -11.812
Traceless
 xyz
x -6.649 2.500 0.000
y 2.500 5.708 0.000
z 0.000 0.000 0.941
Polar
3z2-r21.882
x2-y2-8.238
xy2.500
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.374 -0.180 0.000
y -0.180 3.715 0.000
z 0.000 0.000 2.670


<r2> (average value of r2) Å2
<r2> 62.929
(<r2>)1/2 7.933