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

using model chemistry: SVWN/cc-pVTZ

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 SVWN/cc-pVTZ
 hartrees
Energy at 0K-112.597078
Energy at 298.15K-112.602830
HF Energy-112.597078
Nuclear repulsion energy41.649429
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 SVWN/cc-pVTZ
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 3492 3458 0.00      
2 Ag 3338 3306 0.00      
3 Ag 1597 1581 0.00      
4 Ag 1045 1035 0.00      
5 Ag 555 550 0.00      
6 Ag 216 214 0.00      
7 Au 3539 3505 12.34      
8 Au 1619 1603 27.14      
9 Au 286 283 60.90      
10 Au 122 121 35.34      
11 Bg 3539 3505 0.00      
12 Bg 1604 1588 0.00      
13 Bg 162 160 0.00      
14 Bu 3490 3456 71.82      
15 Bu 3353 3321 116.09      
16 Bu 1563 1548 17.40      
17 Bu 991 981 338.03      
18 Bu 126 125 292.33      

Unscaled Zero Point Vibrational Energy (zpe) 15317.9 cm-1
Scaled (by 0.9903) Zero Point Vibrational Energy (zpe) 15169.3 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 SVWN/cc-pVTZ
ABC
4.57307 0.21988 0.21499

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.669 0.663 0.000
N2 0.000 1.443 0.000
N3 0.000 -1.443 0.000
H4 0.194 2.018 0.821
H5 0.194 2.018 -0.821
H6 -0.669 -0.663 0.000
H7 -0.194 -2.018 -0.821
H8 -0.194 -2.018 0.821

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.02772.20911.65451.65451.88292.93352.9335
N21.02772.88571.02091.02092.20913.56253.5625
N32.20912.88573.56253.56251.02771.02091.0209
H41.65451.02093.56251.64122.93354.37504.0555
H51.65451.02093.56251.64122.93354.05554.3750
H61.88292.20911.02772.93352.93351.65451.6545
H72.93353.56251.02094.37504.05551.65451.6412
H82.93353.56251.02094.05554.37501.65451.6412

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 107.720 H1 N2 H5 107.720
H1 H3 N6 58.224 H1 H3 H7 126.501
H1 H3 H8 126.501 N2 H1 H3 121.776
H4 N2 H5 106.985 N6 H3 H7 107.720
N6 H3 H8 107.720 H7 H3 H8 106.985
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.163      
2 N -0.481      
3 N -0.481      
4 H 0.159      
5 H 0.159      
6 H 0.163      
7 H 0.159      
8 H 0.159      


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 -17.195 2.953 0.000
y 2.953 -10.074 0.000
z 0.000 0.000 -12.612
Traceless
 xyz
x -5.852 2.953 0.000
y 2.953 4.829 0.000
z 0.000 0.000 1.023
Polar
3z2-r22.045
x2-y2-7.120
xy2.953
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.160 0.259 0.000
y 0.259 4.609 0.000
z 0.000 0.000 3.408


<r2> (average value of r2) Å2
<r2> 58.362
(<r2>)1/2 7.640

Conformer 2 ()

Jump to S1C1
Energy calculated at SVWN/cc-pVTZ
 hartrees
Energy at 0K-112.597078
Energy at 298.15K-112.602821
HF Energy-112.597078
Nuclear repulsion energy41.651182
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 SVWN/cc-pVTZ
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' 3492 3458 0.00      
2 A' 3490 3456 71.33      
3 A' 3353 3321 116.64      
4 A' 3338 3306 0.00      
5 A' 1596 1581 0.00      
6 A' 1563 1548 17.40      
7 A' 1045 1035 0.00      
8 A' 991 981 338.15      
9 A' 555 549 0.00      
10 A' 216 214 0.00      
11 A' 125 124 292.33      
12 A" 3540 3505 12.36      
13 A" 3540 3505 0.00      
14 A" 1619 1604 27.14      
15 A" 1604 1588 0.00      
16 A" 285 282 60.76      
17 A" 160 159 0.00      
18 A" 120 119 35.46      

Unscaled Zero Point Vibrational Energy (zpe) 15315.9 cm-1
Scaled (by 0.9903) Zero Point Vibrational Energy (zpe) 15167.3 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 SVWN/cc-pVTZ
ABC
4.57290 0.21990 0.21501

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.171 0.654 0.000
N2 -0.026 1.653 0.000
N3 -0.026 -1.567 0.000
H4 0.329 2.107 0.831
H5 0.329 2.107 -0.831
H6 -1.026 -1.400 0.000
H7 0.282 -2.035 -0.843
H8 0.282 -2.035 0.843

Atom - Atom Distances (Å)
  H1 N2 N3 H4 H5 H6 H7 H8
H11.01832.22971.68131.68132.37722.82072.8207
N21.01833.22001.01091.01093.21263.79623.7962
N32.22973.22003.78363.78361.01371.01261.0126
H41.68131.01093.78361.66103.85044.46834.1430
H51.68131.01093.78361.66103.85044.14304.4683
H62.37723.21261.01373.85043.85041.68111.6811
H72.82073.79621.01264.46834.14301.68111.6861
H82.82073.79621.01264.14304.46831.68111.6861

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 111.902 H1 N2 H5 111.902
H1 H3 N6 85.584 H1 H3 H7 115.717
H1 H3 H8 115.717 N2 H1 H3 163.783
H4 N2 H5 110.483 N6 H3 H7 112.126
N6 H3 H8 112.126 H7 H3 H8 112.730
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.163      
2 N -0.481      
3 N -0.481      
4 H 0.159      
5 H 0.159      
6 H 0.163      
7 H 0.159      
8 H 0.159      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.195 2.953 0.000
y 2.953 -10.077 0.000
z 0.000 0.000 -12.611
Traceless
 xyz
x -5.851 2.953 0.000
y 2.953 4.826 0.000
z 0.000 0.000 1.025
Polar
3z2-r22.050
x2-y2-7.118
xy2.953
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.160 0.259 0.000
y 0.259 4.609 0.000
z 0.000 0.000 3.407


<r2> (average value of r2) Å2
<r2> 58.357
(<r2>)1/2 7.639