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	hartrees
Energy at 0K	-56.470424
Energy at 298.15K	-56.475827
HF Energy	-56.470424
Nuclear repulsion energy	11.749569

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	28.29
3	A'	3358	3310	0.88
4	A'	3261	3214	166.12
5	A'	1694	1670	6.97
6	A'	1677	1653	14.96
7	A'	1186	1169	124.29
8	A'	1137	1121	145.28
9	A'	428	422	73.58
10	A'	166	163	32.13
11	A'	116	115	85.17
12	A"	3497	3447	0.01
13	A"	3469	3420	5.61
14	A"	1727	1702	12.37
15	A"	1685	1661	17.78
16	A"	314	310	67.07
17	A"	137	135	56.91
18	A"	29	28	15.38

Atom	x (Å)	y (Å)	z (Å)
H1	-1.064	-1.518	0.000
N2	-0.036	-1.519	0.000
N3	-0.036	1.664	0.000
H4	0.236	-2.078	0.817
H5	0.236	-2.078	-0.817
H6	0.114	0.638	0.000
H7	0.492	2.010	-0.812
H8	0.492	2.010	0.812

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0274	3.3437	1.6343	1.6343	2.4572	3.9406	3.9406
N2	1.0274		3.1826	1.0271	1.0271	2.1623	3.6595	3.6595
N3	3.3437	3.1826		3.8396	3.8396	1.0365	1.0284	1.0284
H4	1.6343	1.0271	3.8396		1.6345	2.8391	4.4083	4.0963
H5	1.6343	1.0271	3.8396	1.6345		2.8391	4.0963	4.4083
H6	2.4572	2.1623	1.0365	2.8391	2.8391		1.6382	1.6382
H7	3.9406	3.6595	1.0284	4.4083	4.0963	1.6382		1.6234
H8	3.9406	3.6595	1.0284	4.0963	4.4083	1.6382	1.6234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	105.407	H1	N2	H5	105.407
H1	H3	N6	26.251	H1	H3	H7	118.581
H1	H3	H8	118.581	N2	H1	H3	72.140
H4	N2	H5	105.447	N6	H3	H7	104.998
N6	H3	H8	104.998	H7	H3	H8	104.232

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

using model chemistry: PBEPBEultrafine_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
	1.043	-3.050	0.000	3.223
CHELPG
AIM
ESP

	x	y	z
x	0.938	-0.167	0.000
y	-0.167	1.407	0.000
z	0.000	0.000	1.450

<r²>	67.366
(<r²>)^1/2	8.208

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

using model chemistry: PBEPBEultrafine_cp_opt/6-31G*

States and conformations

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