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	hartrees
Energy at 0K	-56.511364
Energy at 298.15K	-56.516520
HF Energy	-56.511364
Nuclear repulsion energy	11.844883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3472	6.08
2	A'	3454	3420	49.73
3	A'	3387	3353	4.62
4	A'	3316	3283	149.63
5	A'	1620	1604	13.24
6	A'	1610	1594	10.91
7	A'	1050	1040	83.77
8	A'	1037	1027	138.91
9	A'	380	377	47.29
10	A'	136	134	18.52
11	A'	95	94	56.68
12	A"	3509	3473	5.15
13	A"	3502	3467	0.59
14	A"	1641	1625	5.42
15	A"	1617	1601	16.38
16	A"	260	257	32.55
17	A"	122	121	34.20
18	A"	22	22	13.53

Atom	x (Å)	y (Å)	z (Å)
H1	0.150	0.683	0.000
N2	-0.036	1.695	0.000
N3	-0.036	-1.563	0.000
H4	0.443	2.081	0.816
H5	0.443	2.081	-0.816
H6	-1.058	-1.574	0.000
H7	0.261	-2.098	-0.819
H8	0.261	-2.098	0.819

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0285	2.2534	1.6453	1.6453	2.5600	2.9007	2.9007
N2	1.0285		3.2573	1.0219	1.0219	3.4250	3.8908	3.8908
N3	2.2534	3.2573		3.7649	3.7649	1.0220	1.0217	1.0217
H4	1.6453	1.0219	3.7649		1.6321	4.0350	4.4909	4.1829
H5	1.6453	1.0219	3.7649	1.6321		4.0350	4.1829	4.4909
H6	2.5600	3.4250	1.0220	4.0350	4.0350		1.6377	1.6377
H7	2.9007	3.8908	1.0217	4.4909	4.1829	1.6377		1.6370
H8	2.9007	3.8908	1.0217	4.1829	4.4909	1.6377	1.6370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	106.727	H1	N2	H5	106.727
H1	H3	N6	95.372	H1	H3	H7	119.856
H1	H3	H8	119.856	N2	H1	H3	164.885
H4	N2	H5	105.983	N6	H3	H7	106.510
N6	H3	H8	106.510	H7	H3	H8	106.474

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

using model chemistry: PBEPBE_cp_opt/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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
	0.878	-2.286	0.000	2.449
CHELPG
AIM
ESP

	x	y	z
x	2.466	0.115	0.000
y	0.115	2.198	0.000
z	0.000	0.000	2.152

<r²>	70.636
(<r²>)^1/2	8.405

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

using model chemistry: PBEPBE_cp_opt/aug-cc-pVTZ

States and conformations

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