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	hartrees
Energy at 0K	-56.490013
Energy at 298.15K	-56.495255
HF Energy	-56.490013
Nuclear repulsion energy	11.817924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3548	3507	7.07
2	A'	3493	3453	53.70
3	A'	3404	3365	2.94
4	A'	3333	3295	144.59
5	A'	1636	1618	14.48
6	A'	1622	1604	29.51
7	A'	1040	1029	102.84
8	A'	1022	1011	323.37
9	A'	421	416	48.56
10	A'	151	149	37.22
11	A'	87	86	115.28
12	A"	3552	3512	5.09
13	A"	3546	3506	0.73
14	A"	1658	1639	24.34
15	A"	1634	1616	24.16
16	A"	261	258	61.66
17	A"	126	125	59.36
18	A"	45	45	4.01

Atom	x (Å)	y (Å)	z (Å)
H1	0.261	0.666	0.000
N2	-0.025	1.656	0.000
N3	-0.025	-1.552	0.000
H4	0.390	2.101	0.823
H5	0.390	2.101	-0.823
H6	-1.028	-1.342	0.000
H7	0.169	-2.126	-0.825
H8	0.169	-2.126	0.825

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0305	2.2359	1.6594	1.6594	2.3860	2.9121	2.9121
N2	1.0305		3.2074	1.0236	1.0236	3.1609	3.8750	3.8750
N3	2.2359	3.2074		3.7674	3.7674	1.0241	1.0234	1.0234
H4	1.6594	1.0236	3.7674		1.6451	3.8136	4.5418	4.2325
H5	1.6594	1.0236	3.7674	1.6451		3.8136	4.2325	4.5418
H6	2.3860	3.1609	1.0241	3.8136	3.8136		1.6510	1.6510
H7	2.9121	3.8750	1.0234	4.5418	4.2325	1.6510		1.6498
H8	2.9121	3.8750	1.0234	4.2325	4.5418	1.6510	1.6498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	107.769	H1	N2	H5	107.769
H1	H3	N6	85.553	H1	H3	H7	122.124
H1	H3	H8	122.124	N2	H1	H3	156.488
H4	N2	H5	106.947	N6	H3	H7	107.476
N6	H3	H8	107.476	H7	H3	H8	107.423

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

using model chemistry: PBEPBE_cp_opt/6-31+G**

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
	0.776	-2.080	0.000	2.220
CHELPG
AIM
ESP

	x	y	z
x	1.894	0.127	0.000
y	0.127	1.596	0.000
z	0.000	0.000	1.543

<r²>	68.956
(<r²>)^1/2	8.304

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

using model chemistry: PBEPBE_cp_opt/6-31+G**

States and conformations

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