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	hartrees
Energy at 0K	-56.511365
Energy at 298.15K	-56.516539
HF Energy	-56.511365
Nuclear repulsion energy	11.844805

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	49.83
3	A'	3387	3353	4.62
4	A'	3316	3283	149.52
5	A'	1620	1604	13.40
6	A'	1610	1593	10.76
7	A'	1050	1039	82.87
8	A'	1037	1027	139.78
9	A'	380	376	47.11
10	A'	135	134	17.85
11	A'	94	93	57.56
12	A"	3509	3474	5.15
13	A"	3502	3467	0.60
14	A"	1641	1625	5.39
15	A"	1617	1601	16.39
16	A"	260	257	33.18
17	A"	121	120	33.87
18	A"	34	34	13.24

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	2.5597	2.9008	2.9008
N2	1.0285		3.2573	1.0219	1.0219	3.4247	3.8909	3.8909
N3	2.2534	3.2573		3.7649	3.7649	1.0220	1.0217	1.0217
H4	1.6453	1.0219	3.7649		1.6321	4.0347	4.4911	4.1830
H5	1.6453	1.0219	3.7649	1.6321		4.0347	4.1830	4.4911
H6	2.5597	3.4247	1.0220	4.0347	4.0347		1.6377	1.6377
H7	2.9008	3.8909	1.0217	4.4911	4.1830	1.6377		1.6370
H8	2.9008	3.8909	1.0217	4.1830	4.4911	1.6377	1.6370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	106.728	H1	N2	H5	106.728
H1	H3	N6	95.355	H1	H3	H7	119.864
H1	H3	H8	119.864	N2	H1	H3	164.889
H4	N2	H5	105.984	N6	H3	H7	106.508
N6	H3	H8	106.508	H7	H3	H8	106.474

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

using model chemistry: PBEPBEultrafine_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
	0.877	-2.286	0.000	2.449
CHELPG
AIM
ESP

	x	y	z
x	2.211	0.120	0.000
y	0.120	2.470	0.000
z	0.000	0.000	2.163

<r²>	70.636
(<r²>)^1/2	8.405

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

using model chemistry: PBEPBEultrafine_cp_opt/aug-cc-pVTZ

States and conformations

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