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	hartrees
Energy at 0K	-56.510015
Energy at 298.15K
HF Energy	-56.510015
Nuclear repulsion energy	11.846069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3482	6.52
2	A'	3465	3430	50.71
3	A'	3396	3362	4.40
4	A'	3324	3291	147.16
5	A'	1620	1604	16.22
6	A'	1610	1594	12.38
7	A'	1051	1041	97.76
8	A'	1038	1027	144.18
9	A'	381	377	51.01
10	A'	138	136	18.08
11	A'	96	95	56.46
12	A"	3519	3484	5.73
13	A"	3513	3478	0.75
14	A"	1644	1627	8.01
15	A"	1618	1601	19.17
16	A"	264	261	35.25
17	A"	124	123	35.44
18	A"	33	32	14.64

Atom	x (Å)	y (Å)	z (Å)
H1	0.135	0.683	0.000
N2	-0.036	1.697	0.000
N3	-0.036	-1.563	0.000
H4	0.446	2.078	0.816
H5	0.446	2.078	-0.816
H6	-1.058	-1.591	0.000
H7	0.270	-2.092	-0.819
H8	0.270	-2.092	0.819

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0284	2.2519	1.6457	1.6457	2.5680	2.8958	2.8958
N2	1.0284		3.2593	1.0217	1.0217	3.4428	3.8879	3.8879
N3	2.2519	3.2593		3.7617	3.7617	1.0219	1.0216	1.0216
H4	1.6457	1.0217	3.7617		1.6327	4.0480	4.4819	4.1731
H5	1.6457	1.0217	3.7617	1.6327		4.0480	4.1731	4.4819
H6	2.5680	3.4428	1.0219	4.0480	4.0480		1.6379	1.6379
H7	2.8958	3.8879	1.0216	4.4819	4.1731	1.6379		1.6372
H8	2.8958	3.8879	1.0216	4.1731	4.4819	1.6379	1.6372

Number	Element	Mulliken
1	H	0.215
2	N	-0.366
3	N	-0.281
4	H	0.078
5	H	0.078
6	H	0.104
7	H	0.086
8	H	0.086

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

using model chemistry: PBEPBEultrafine_cp/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
	0.925	-2.337	0.000	2.514
CHELPG
AIM
ESP

<r²>	70.662
(<r²>)^1/2	8.406

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

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

States and conformations

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