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	hartrees
Energy at 0K	-113.138021
Energy at 298.15K	-113.130541
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3618	3483	7.91
2	A'	3574	3440	67.22
3	A'	3482	3352	1.84
4	A'	3425	3298	128.73
5	A'	1676	1614	25.85
6	A'	1667	1605	19.49
7	A'	1059	1020	177.57
8	A'	1052	1013	241.07
9	A'	426	410	72.03
10	A'	156	150	40.38
11	A'	131	126	46.66
12	A"	3619	3484	7.22
13	A"	3619	3484	0.15
14	A"	1711	1647	22.26
15	A"	1674	1612	28.68
16	A"	297	286	60.43
17	A"	146	140	33.58
18	A"	22	21	22.11

Atom	x (Å)	y (Å)	z (Å)
H1	0.102	0.670	0.000
N2	-0.038	1.682	0.000
N3	-0.038	-1.552	0.000
H4	0.421	2.070	0.820
H5	0.421	2.070	-0.820
H6	-1.050	-1.643	0.000
H7	0.316	-2.038	-0.820
H8	0.316	-2.038	0.820

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0220	2.2269	1.6531	1.6531	2.5845	2.8378	2.8378
N2	1.0220		3.2348	1.0161	1.0161	3.4764	3.8264	3.8264
N3	2.2269	3.2348		3.7419	3.7419	1.0168	1.0165	1.0165
H4	1.6531	1.0161	3.7419		1.6399	4.0770	4.4245	4.1093
H5	1.6531	1.0161	3.7419	1.6399		4.0770	4.1093	4.4245
H6	2.5845	3.4764	1.0168	4.0770	4.0770		1.6414	1.6414
H7	2.8378	3.8264	1.0165	4.4245	4.1093	1.6414		1.6402
H8	2.8378	3.8264	1.0165	4.1093	4.4245	1.6414	1.6402

Number	Element	Mulliken
1	H	0.363
2	N	-0.902
3	N	-0.938
4	H	0.279
5	H	0.279
6	H	0.314
7	H	0.302
8	H	0.302

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

using model chemistry: B3LYPultrafine_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
	1.185	-2.559	0.000	2.820
CHELPG
AIM
ESP

<r²>	69.662
(<r²>)^1/2	8.346

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

using model chemistry: B3LYPultrafine_cp/6-31+G**

States and conformations

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