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	hartrees
Energy at 0K	-56.587555
Energy at 298.15K	-56.592643
HF Energy	-56.587555
Nuclear repulsion energy	11.938609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3593	3485	8.23
2	A'	3555	3449	60.22
3	A'	3475	3370	2.37
4	A'	3433	3330	90.62
5	A'	1667	1617	15.31
6	A'	1658	1608	16.86
7	A'	1058	1026	105.76
8	A'	1048	1017	190.66
9	A'	369	358	47.46
10	A'	126	122	24.31
11	A'	91	88	58.90
12	A"	3595	3487	6.91
13	A"	3591	3483	1.86
14	A"	1688	1637	10.87
15	A"	1664	1614	19.60
16	A"	246	239	40.12
17	A"	116	113	37.05
18	A"	22	21	13.81

Atom	x (Å)	y (Å)	z (Å)
H1	0.155	0.723	0.000
N2	-0.033	1.723	0.000
N3	-0.033	-1.600	0.000
H4	0.420	2.121	0.814
H5	0.420	2.121	-0.814
H6	-1.046	-1.573	0.000
H7	0.255	-2.126	-0.816
H8	0.255	-2.126	0.816

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0178	2.3298	1.6395	1.6395	2.5907	2.9653	2.9653
N2	1.0178		3.3226	1.0132	1.0132	3.4481	3.9454	3.9454
N3	2.3298	3.3226		3.8352	3.8352	1.0136	1.0132	1.0132
H4	1.6395	1.0132	3.8352		1.6287	4.0565	4.5522	4.2502
H5	1.6395	1.0132	3.8352	1.6287		4.0565	4.2502	4.5522
H6	2.5907	3.4481	1.0136	4.0565	4.0565		1.6329	1.6329
H7	2.9653	3.9454	1.0132	4.5522	4.2502	1.6329		1.6323
H8	2.9653	3.9454	1.0132	4.2502	4.5522	1.6329	1.6323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	107.653	H1	N2	H5	107.653
H1	H3	N6	93.112	H1	H3	H7	119.685
H1	H3	H8	119.685	N2	H1	H3	164.748
H4	N2	H5	106.976	N6	H3	H7	107.343
N6	H3	H8	107.343	H7	H3	H8	107.315

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

using model chemistry: B3LYP_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
	0.887	-2.174	0.000	2.348
CHELPG
AIM
ESP

<r²>	72.539
(<r²>)^1/2	8.517

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

using model chemistry: B3LYP_cp_opt/6-311+G(3df,2pd)

States and conformations

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