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	hartrees
Energy at 0K	-56.219552
Energy at 298.15K	-56.224505
HF Energy	-56.219552
Nuclear repulsion energy	12.106261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3814	3470	10.00
2	A'	3803	3461	45.36
3	A'	3691	3359	0.99
4	A'	3682	3350	20.77
5	A'	1790	1629	13.17
6	A'	1783	1623	23.46
7	A'	1129	1027	110.57
8	A'	1121	1020	257.90
9	A'	329	300	40.23
10	A'	102	93	33.82
11	A'	66	60	67.75
12	A"	3816	3473	8.32
13	A"	3814	3471	3.17
14	A"	1805	1642	17.86
15	A"	1788	1627	17.88
16	A"	211	192	60.13
17	A"	100	91	37.55
18	A"	45	41	9.51

Atom	x (Å)	y (Å)	z (Å)
H1	0.199	0.836	0.000
N2	-0.027	1.810	0.000
N3	-0.027	-1.703	0.000
H4	0.388	2.228	0.807
H5	0.388	2.228	-0.807
H6	-1.016	-1.560	0.000
H7	0.207	-2.242	-0.808
H8	0.207	-2.242	0.808

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0006	2.5484	1.6202	1.6202	2.6860	3.1814	3.1814
N2	1.0006		3.5131	0.9987	0.9987	3.5123	4.1382	4.1382
N3	2.5484	3.5131		4.0339	4.0339	0.9993	0.9988	0.9988
H4	1.6202	0.9987	4.0339		1.6140	4.1192	4.7555	4.4729
H5	1.6202	0.9987	4.0339	1.6140		4.1192	4.4729	4.7555
H6	2.6860	3.5123	0.9993	4.1192	4.1192		1.6165	1.6165
H7	3.1814	4.1382	0.9988	4.7555	4.4729	1.6165		1.6158
H8	3.1814	4.1382	0.9988	4.4729	4.7555	1.6165	1.6158

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	108.270	H1	N2	H5	108.270
H1	H3	N6	86.866	H1	H3	H7	121.092
H1	H3	H8	121.092	N2	H1	H3	161.862
H4	N2	H5	107.811	N6	H3	H7	108.004
N6	H3	H8	108.004	H7	H3	H8	107.963

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

using model chemistry: HF_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
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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
	0.786	-1.893	0.000	2.050
CHELPG
AIM
ESP

	x	y	z
x	1.732	0.044	0.000
y	0.044	1.785	0.000
z	0.000	0.000	1.706

<r²>	78.572
(<r²>)^1/2	8.864

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

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

States and conformations

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