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	hartrees
Energy at 0K	-56.470479
Energy at 298.15K	-56.475863
HF Energy	-56.470479
Nuclear repulsion energy	11.790377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3445	0.35
2	A'	3414	3365	28.41
3	A'	3358	3310	0.88
4	A'	3261	3214	166.15
5	A'	1694	1670	6.96
6	A'	1677	1653	14.98
7	A'	1186	1169	124.47
8	A'	1137	1120	145.08
9	A'	428	421	73.62
10	A'	166	164	33.45
11	A'	118	116	83.55
12	A"	3496	3446	0.01
13	A"	3469	3419	5.62
14	A"	1727	1702	12.35
15	A"	1685	1661	17.80
16	A"	314	310	67.05
17	A"	137	135	56.73
18	A"	17	17	15.50

Atom	x (Å)	y (Å)	z (Å)
H1	0.113	0.638	0.000
N2	-0.036	1.664	0.000
N3	-0.036	-1.519	0.000
H4	0.492	2.010	0.812
H5	0.492	2.010	-0.812
H6	-1.064	-1.520	0.000
H7	0.237	-2.077	-0.817
H8	0.237	-2.077	0.817

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0365	2.1624	1.6382	1.6382	2.4588	2.8388	2.8388
N2	1.0365		3.1828	1.0284	1.0284	3.3460	3.8394	3.8394
N3	2.1624	3.1828		3.6594	3.6594	1.0273	1.0271	1.0271
H4	1.6382	1.0284	3.6594		1.6234	3.9425	4.4075	4.0954
H5	1.6382	1.0284	3.6594	1.6234		3.9425	4.0954	4.4075
H6	2.4588	3.3460	1.0273	3.9425	3.9425		1.6343	1.6343
H7	2.8388	3.8394	1.0271	4.4075	4.0954	1.6343		1.6345
H8	2.8388	3.8394	1.0271	4.0954	4.4075	1.6343	1.6345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	104.999	H1	N2	H5	104.999
H1	H3	N6	94.058	H1	H3	H7	121.607
H1	H3	H8	121.607	N2	H1	H3	167.723
H4	N2	H5	104.233	N6	H3	H7	105.408
N6	H3	H8	105.408	H7	H3	H8	105.450

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

using model chemistry: PBEPBE_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
	1.046	-3.053	0.000	3.228
CHELPG
AIM
ESP

	x	y	z
x	0.931	-0.184	0.000
y	-0.184	1.362	0.000
z	0.000	0.000	1.422

<r²>	67.375
(<r²>)^1/2	8.208

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

using model chemistry: PBEPBE_cp_opt/6-31G*

States and conformations

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