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	hartrees
Energy at 0K	-56.150852
Energy at 298.15K	-56.156547
HF Energy	-56.150852
Nuclear repulsion energy	11.697219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3437	3406	0.39
2	A'	3317	3286	13.50
3	A'	3281	3251	2.80
4	A'	3050	3022	332.99
5	A'	1721	1706	2.66
6	A'	1704	1688	14.94
7	A'	984	975	185.86
8	A'	891	882	213.15
9	A'	486	482	82.97
10	A'	196	194	36.86
11	A'	161	160	71.11
12	A"	3437	3406	0.70
13	A"	3391	3360	19.88
14	A"	1772	1756	15.47
15	A"	1710	1695	15.53
16	A"	409	405	62.23
17	A"	183	181	52.27
18	A"	30	30	25.25

Atom	x (Å)	y (Å)	z (Å)
H1	0.055	0.545	0.000
N2	-0.038	1.594	0.000
N3	-0.038	-1.463	0.000
H4	0.448	1.972	0.834
H5	0.448	1.972	-0.834
H6	-1.070	-1.517	0.000
H7	0.323	-1.944	-0.841
H8	0.323	-1.944	0.841

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0524	2.0101	1.6984	1.6984	2.3490	2.6407	2.6407
N2	1.0524		3.0563	1.0361	1.0361	3.2776	3.6536	3.6536
N3	2.0101	3.0563		3.5674	3.5674	1.0336	1.0334	1.0334
H4	1.6984	1.0361	3.5674		1.6675	3.8950	4.2603	3.9175
H5	1.6984	1.0361	3.5674	1.6675		3.8950	3.9175	4.2603
H6	2.3490	3.2776	1.0336	3.8950	3.8950		1.6814	1.6814
H7	2.6407	3.6536	1.0334	4.2603	3.9175	1.6814		1.6815
H8	2.6407	3.6536	1.0334	3.9175	4.2603	1.6814	1.6815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	108.825	H1	N2	H5	108.825
H1	H3	N6	95.650	H1	H3	H7	116.679
H1	H3	H8	116.679	N2	H1	H3	172.359
H4	N2	H5	107.161	N6	H3	H7	108.868
N6	H3	H8	108.868	H7	H3	H8	108.901

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

using model chemistry: PBEPBEultrafine_cp_opt/3-21G

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
	1.221	-3.601	0.000	3.802
CHELPG
AIM
ESP

	x	y	z
x	0.540	-0.275	0.000
y	-0.275	1.214	0.000
z	0.000	0.000	1.285

<r²>	62.955
(<r²>)^1/2	7.934

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

using model chemistry: PBEPBEultrafine_cp_opt/3-21G

States and conformations

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