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	hartrees
Energy at 0K	-56.490015
Energy at 298.15K	-56.495279
HF Energy	-56.490015
Nuclear repulsion energy	11.817930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3548	3508	7.08
2	A'	3493	3453	54.31
3	A'	3404	3365	2.92
4	A'	3333	3295	144.75
5	A'	1636	1617	14.77
6	A'	1622	1603	29.27
7	A'	1040	1029	105.65
8	A'	1022	1011	320.44
9	A'	420	415	48.53
10	A'	151	149	39.20
11	A'	89	88	112.54
12	A"	3553	3512	5.10
13	A"	3546	3505	0.73
14	A"	1658	1639	24.14
15	A"	1634	1616	24.37
16	A"	264	261	63.33
17	A"	127	126	55.23
18	A"	51	51	6.33

Atom	x (Å)	y (Å)	z (Å)
H1	0.259	0.666	0.000
N2	-0.025	1.656	0.000
N3	-0.025	-1.552	0.000
H4	0.391	2.101	0.823
H5	0.391	2.101	-0.823
H6	-1.029	-1.347	0.000
H7	0.171	-2.125	-0.825
H8	0.171	-2.125	0.825

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0306	2.2358	1.6594	1.6594	2.3894	2.9111	2.9111
N2	1.0306		3.2083	1.0236	1.0236	3.1667	3.8750	3.8750
N3	2.2358	3.2083		3.7673	3.7673	1.0241	1.0234	1.0234
H4	1.6594	1.0236	3.7673		1.6451	3.8186	4.5406	4.2312
H5	1.6594	1.0236	3.7673	1.6451		3.8186	4.2312	4.5406
H6	2.3894	3.1667	1.0241	3.8186	3.8186		1.6510	1.6510
H7	2.9111	3.8750	1.0234	4.5406	4.2312	1.6510		1.6499
H8	2.9111	3.8750	1.0234	4.2312	4.5406	1.6510	1.6499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	107.765	H1	N2	H5	107.765
H1	H3	N6	85.764	H1	H3	H7	122.054
H1	H3	H8	122.054	N2	H1	H3	156.704
H4	N2	H5	106.946	N6	H3	H7	107.480
N6	H3	H8	107.480	H7	H3	H8	107.428

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

using model chemistry: PBEPBEultrafine_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
	0.782	-2.091	0.000	2.232
CHELPG
AIM
ESP

	x	y	z
x	1.589	0.103	0.000
y	0.103	1.936	0.000
z	0.000	0.000	1.559

<r²>	68.986
(<r²>)^1/2	8.306

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

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

States and conformations

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