CCCBDB calculation results Page

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

Conformer 1 ()

Jump to S1C2

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-111.439368
Energy at 298.15K
HF Energy	-111.439368
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.636381

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 PBEPBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3537	3231	0.00
2	A_g	3281	2998	0.00
3	A_g	1904	1740	0.00
4	A_g	1371	1252	0.00
5	A_g	584	533	0.00
6	A_g	165	151	0.00
7	A_u	3565	3257	51.37
8	A_u	1909	1744	5.14
9	A_u	301	275	109.84
10	A_u	109	100	40.48
11	B_g	3563	3255	0.00
12	B_g	1901	1737	0.00
13	B_g	127	116	0.00
14	B_u	3530	3225	1.83
15	B_u	3278	2995	137.99
16	B_u	1867	1706	5.27
17	B_u	1373	1254	79.85
18	B_u	346i	316i	384.82

Unscaled Zero Point Vibrational Energy (zpe) 16009.9 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 14626.7 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 PBEPBE/STO-3G

A	B	C
4.11591	0.21953	0.21581

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.739	0.656	0.000
N2	0.000	1.435	0.000
N3	0.000	-1.435	0.000
H4	0.345	2.032	0.820
H5	0.345	2.032	-0.820
H6	-0.739	-0.656	0.000
H7	-0.345	-2.032	-0.820
H8	-0.345	-2.032	0.820

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0737	2.2182	1.6493	1.6493	1.9765	3.0125	3.0125
N2	1.0737		2.8705	1.0714	1.0714	2.2182	3.5797	3.5797
N3	2.2182	2.8705		3.5797	3.5797	1.0737	1.0714	1.0714
H4	1.6493	1.0714	3.5797		1.6402	3.0125	4.4367	4.1224
H5	1.6493	1.0714	3.5797	1.6402		3.0125	4.1224	4.4367
H6	1.9765	2.2182	1.0737	3.0125	3.0125		1.6493	1.6493
H7	3.0125	3.5797	1.0714	4.4367	4.1224	1.6493		1.6402
H8	3.0125	3.5797	1.0714	4.1224	4.4367	1.6493	1.6402

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	100.513	H1	N2	H5	100.513
H1	H3	N6	62.942	H1	H3	H7	129.238
H1	H3	H8	129.238	N2	H1	H3	117.058
H4	N2	H5	99.894	N6	H3	H7	100.513
N6	H3	H8	100.513	H7	H3	H8	99.894

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	H	0.165
2	N	-0.443
3	N	-0.443
4	H	0.139
5	H	0.139
6	H	0.165
7	H	0.139
8	H	0.139

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
	x	y	z
x	-13.697	4.947	0.000
y	4.947	-9.595	0.000
z	0.000	0.000	-12.211

Traceless
	x	y	z
x	-2.794	4.947	0.000
y	4.947	3.359	0.000
z	0.000	0.000	-0.565

Polar
3z²-r²	-1.131
x²-y²	-4.102
xy	4.947
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.693	-0.132	0.000
y	-0.132	2.143	0.000
z	0.000	0.000	1.692

<r²> (average value of r²) Å²

<r²>	57.869
(<r²>)^1/2	7.607

Conformer 2 ()

Jump to S1C1

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-111.448690
Energy at 298.15K	-111.454765
HF Energy	-111.448690
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.718499

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 PBEPBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3621	3308	6.41
2	A	3618	3306	7.59
3	A	3515	3211	54.06
4	A	3411	3117	128.92
5	A	3354	3064	27.66
6	A	3146	2875	493.96
7	A	1958	1789	2.92
8	A	1931	1764	0.70
9	A	1870	1709	4.72
10	A	1864	1703	3.32
11	A	1492	1363	34.44
12	A	1322	1208	12.38
13	A	565	516	61.74
14	A	518	473	53.39
15	A	314	287	18.50
16	A	228	208	56.23
17	A	220	201	42.80
18	A	40	36	21.55

Unscaled Zero Point Vibrational Energy (zpe) 16493.7 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 15068.7 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 PBEPBE/STO-3G

A	B	C
3.44092	0.22120	0.21964

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.165	0.636	0.000
N2	-0.028	1.662	0.000
N3	-0.028	-1.563	0.000
H4	0.364	2.112	0.851
H5	0.364	2.112	-0.851
H6	-1.061	-1.426	0.000
H7	0.277	-2.065	-0.861
H8	0.277	-2.065	0.861

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0446	2.2071	1.7156	1.7156	2.3985	2.8373	2.8373
N2	1.0446		3.2254	1.0391	1.0391	3.2566	3.8381	3.8381
N3	2.2071	3.2254		3.7924	3.7924	1.0429	1.0426	1.0426
H4	1.7156	1.0391	3.7924		1.7024	3.9078	4.5155	4.1781
H5	1.7156	1.0391	3.7924	1.7024		3.9078	4.1781	4.5155
H6	2.3985	3.2566	1.0429	3.9078	3.9078		1.7152	1.7152
H7	2.8373	3.8381	1.0426	4.5155	4.1781	1.7152		1.7229
H8	2.8373	3.8381	1.0426	4.1781	4.5155	1.7152	1.7229

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	110.844	H1	N2	H5	110.844
H1	H3	N6	87.431	H1	H3	H7	117.033
H1	H3	H8	117.033	N2	H1	H3	164.400
H4	N2	H5	109.996	N6	H3	H7	110.660
N6	H3	H8	110.660	H7	H3	H8	111.431

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	H	0.158
2	N	-0.465
3	N	-0.420
4	H	0.108
5	H	0.108
6	H	0.174
7	H	0.169
8	H	0.169

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	4.141	0.000	-1.541	4.419
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-11.169	-0.002	3.073
y	-0.002	-12.197	0.000
z	3.073	0.000	-13.226

Traceless
	x	y	z
x	1.542	-0.002	3.073
y	-0.002	0.000	0.000
z	3.073	0.000	-1.543

Polar
3z²-r²	-3.086
x²-y²	1.028
xy	-0.002
xz	3.073
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	1.734	0.000	0.200
y	0.000	1.682	0.000
z	0.200	0.000	1.261

<r²> (average value of r²) Å²

<r²>	57.373
(<r²>)^1/2	7.575

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

using model chemistry: PBEPBE/STO-3G

States and conformations

Conformer 1 ()

Conformer 2 ()

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBEPBE/STO-3G

States and conformations

Conformer 1 ()

Conformer 2 ()

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