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	hartrees
Energy at 0K	-113.101392
Energy at 298.15K	-113.106744
Nuclear repulsion energy	11.876555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3573	3423	0.36
2	A	3513	3365	35.56
3	A	3442	3298	0.25
4	A	3383	3241	110.76
5	A	1734	1661	8.43
6	A	1720	1647	16.55
7	A	1195	1145	148.08
8	A	1157	1108	169.63
9	A	413	395	73.51
10	A	153	146	38.74
11	A	115	110	73.74
12	A	3573	3423	0.03
13	A	3552	3403	4.19
14	A	1765	1691	15.01
15	A	1726	1653	18.12
16	A	300	288	71.32
17	A	134	129	53.59
18	A	29	28	16.38

Atom	x (Å)	y (Å)	z (Å)
H1	0.103	0.674	0.000
N2	-0.035	1.690	0.000
N3	-0.035	-1.550	0.000
H4	0.477	2.041	0.810
H5	0.477	2.041	-0.810
H6	-1.055	-1.552	0.000
H7	0.247	-2.094	-0.814
H8	0.247	-2.094	0.814

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0255	2.2280	1.6319	1.6319	2.5093	2.8890	2.8890
N2	1.0255		3.2400	1.0201	1.0201	3.3991	3.8812	3.8812
N3	2.2280	3.2400		3.7159	3.7159	1.0195	1.0193	1.0193
H4	1.6319	1.0201	3.7159		1.6198	3.9888	4.4481	4.1410
H5	1.6319	1.0201	3.7159	1.6198		3.9888	4.1410	4.4481
H6	2.5093	3.3991	1.0195	3.9888	3.9888		1.6283	1.6283
H7	2.8890	3.8812	1.0193	4.4481	4.1410	1.6283		1.6283
H8	2.8890	3.8812	1.0193	4.1410	4.4481	1.6283	1.6283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	105.829	H1	N2	H5	105.829
H1	H3	N6	93.699	H1	H3	H7	121.058
H1	H3	H8	121.058	N2	H1	H3	168.723
H4	N2	H5	105.102	N6	H3	H7	106.000
N6	H3	H8	106.000	H7	H3	H8	106.022

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

using model chemistry: B3LYPultrafine_cp_opt/6-31G*

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
	1.057	-2.946	0.000	3.129
CHELPG
AIM
ESP

	x	y	z
x	0.898	-0.173	0.000
y	-0.173	1.368	0.000
z	0.000	0.000	1.417

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp_opt/6-31G*

States and conformations

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