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	hartrees
Energy at 0K	-56.489982
Energy at 298.15K
HF Energy	-56.489982
Nuclear repulsion energy	11.815420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3545	3505	7.41
2	A'	3484	3445	58.05
3	A'	3403	3364	3.33
4	A'	3311	3273	199.67
5	A'	1633	1615	26.56
6	A'	1623	1604	16.41
7	A'	1048	1036	163.96
8	A'	1040	1028	206.40
9	A'	439	434	74.11
10	A'	166	164	31.88
11	A'	139	138	52.28
12	A"	3546	3506	6.23
13	A"	3544	3503	0.23
14	A"	1670	1651	19.06
15	A"	1631	1613	29.67
16	A"	312	308	54.83
17	A"	153	151	34.42
18	A"	14	14	22.22

Atom	x (Å)	y (Å)	z (Å)
H1	0.101	0.635	0.000
N2	-0.040	1.657	0.000
N3	-0.040	-1.521	0.000
H4	0.436	2.038	0.822
H5	0.436	2.038	-0.822
H6	-1.057	-1.636	0.000
H7	0.319	-2.014	-0.823
H8	0.319	-2.014	0.823

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0321	2.1599	1.6608	1.6608	2.5493	2.7816	2.7816
N2	1.0321		3.1779	1.0237	1.0237	3.4472	3.7788	3.7788
N3	2.1599	3.1779		3.6833	3.6833	1.0243	1.0240	1.0240
H4	1.6608	1.0237	3.6833		1.6449	4.0507	4.3743	4.0530
H5	1.6608	1.0237	3.6833	1.6449		4.0507	4.0530	4.3743
H6	2.5493	3.4472	1.0243	4.0507	4.0507		1.6472	1.6472
H7	2.7816	3.7788	1.0240	4.3743	4.0530	1.6472		1.6459
H8	2.7816	3.7788	1.0240	4.0530	4.3743	1.6472	1.6459

Number	Element	Mulliken
1	H	0.368
2	N	-0.918
3	N	-0.963
4	H	0.285
5	H	0.285
6	H	0.323
7	H	0.310
8	H	0.310

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

using model chemistry: PBEPBEultrafine_cp/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
	1.203	-2.670	0.000	2.928
CHELPG
AIM
ESP

<r²>	68.040
(<r²>)^1/2	8.249

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

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

States and conformations

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