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	hartrees
Energy at 0K	-56.510043
Energy at 298.15K	-56.515197
HF Energy	-56.510043
Nuclear repulsion energy	11.846743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3518	3483	6.51
2	A'	3466	3432	51.93
3	A'	3397	3363	4.43
4	A'	3329	3296	143.00
5	A'	1621	1605	14.96
6	A'	1610	1594	14.49
7	A'	1050	1040	94.81
8	A'	1036	1026	157.92
9	A'	379	375	48.59
10	A'	134	133	18.44
11	A'	91	90	63.63
12	A"	3520	3485	5.49
13	A"	3513	3478	0.81
14	A"	1642	1626	8.28
15	A"	1618	1602	19.37
16	A"	258	255	35.95
17	A"	120	119	37.95
18	A"	34	34	12.86

Atom	x (Å)	y (Å)	z (Å)
H1	0.158	0.686	0.000
N2	-0.034	1.696	0.000
N3	-0.034	-1.567	0.000
H4	0.439	2.087	0.816
H5	0.439	2.087	-0.816
H6	-1.056	-1.555	0.000
H7	0.251	-2.107	-0.819
H8	0.251	-2.107	0.819

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0281	2.2614	1.6457	1.6457	2.5487	2.9121	2.9121
N2	1.0281		3.2632	1.0217	1.0217	3.4078	3.9007	3.9007
N3	2.2614	3.2632		3.7740	3.7740	1.0218	1.0215	1.0215
H4	1.6457	1.0217	3.7740		1.6328	4.0208	4.5054	4.1981
H5	1.6457	1.0217	3.7740	1.6328		4.0208	4.1981	4.5054
H6	2.5487	3.4078	1.0218	4.0208	4.0208		1.6383	1.6383
H7	2.9121	3.9007	1.0215	4.5054	4.1981	1.6383		1.6377
H8	2.9121	3.9007	1.0215	4.1981	4.5054	1.6383	1.6377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	106.800	H1	N2	H5	106.800
H1	H3	N6	94.193	H1	H3	H7	120.186
H1	H3	H8	120.186	N2	H1	H3	164.342
H4	N2	H5	106.076	N6	H3	H7	106.604
N6	H3	H8	106.604	H7	H3	H8	106.571

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

using model chemistry: PBEPBEultrafine_cp_opt/6-311+G(3df,2pd)

States and conformations

	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. 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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

	x	y	z	Total
	0.880	-2.268	0.000	2.432
CHELPG
AIM
ESP

	x	y	z
x	1.972	0.137	0.000
y	0.137	2.264	0.000
z	0.000	0.000	1.917

<r²>	70.801
(<r²>)^1/2	8.414

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

using model chemistry: PBEPBEultrafine_cp_opt/6-311+G(3df,2pd)

States and conformations

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