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	hartrees
Energy at 0K	-56.566983
Energy at 298.15K	-56.572191
HF Energy	-56.566983
Nuclear repulsion energy	11.900828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3621	3492	7.89
2	A'	3581	3453	59.71
3	A'	3482	3358	1.67
4	A'	3439	3316	92.01
5	A'	1679	1619	14.52
6	A'	1667	1607	32.00
7	A'	1052	1014	107.30
8	A'	1038	1000	358.71
9	A'	410	395	47.05
10	A'	142	137	42.24
11	A'	86	83	104.42
12	A"	3625	3495	5.64
13	A"	3620	3491	1.18
14	A"	1701	1640	27.38
15	A"	1677	1616	23.47
16	A"	253	244	67.26
17	A"	120	116	54.98
18	A"	48	46	6.02

Atom	x (Å)	y (Å)	z (Å)
H1	0.250	0.700	0.000
N2	-0.025	1.683	0.000
N3	-0.025	-1.582	0.000
H4	0.378	2.128	0.820
H5	0.378	2.128	-0.820
H6	-1.020	-1.374	0.000
H7	0.179	-2.144	-0.822
H8	0.179	-2.144	0.822

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0209	2.2981	1.6520	1.6520	2.4312	2.9608	2.9608
N2	1.0209		3.2652	1.0160	1.0160	3.2150	3.9196	3.9196
N3	2.2981	3.2652		3.8209	3.8209	1.0166	1.0160	1.0160
H4	1.6520	1.0160	3.8209		1.6400	3.8587	4.5809	4.2767
H5	1.6520	1.0160	3.8209	1.6400		3.8587	4.2767	4.5809
H6	2.4312	3.2150	1.0166	3.8587	3.8587		1.6446	1.6446
H7	2.9608	3.9196	1.0160	4.5809	4.2767	1.6446		1.6434
H8	2.9608	3.9196	1.0160	4.2767	4.5809	1.6446	1.6434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	108.394	H1	N2	H5	108.394
H1	H3	N6	85.038	H1	H3	H7	121.684
H1	H3	H8	121.684	N2	H1	H3	157.581
H4	N2	H5	107.629	N6	H3	H7	108.012
N6	H3	H8	108.012	H7	H3	H8	107.941

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

using model chemistry: B3LYP_cp_opt/6-31+G**

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
	0.787	-2.023	0.000	2.171
CHELPG
AIM
ESP

	x	y	z
x	1.778	0.081	0.000
y	0.081	1.558	0.000
z	0.000	0.000	1.523

<r²>	70.621
(<r²>)^1/2	8.404

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

using model chemistry: B3LYP_cp_opt/6-31+G**

States and conformations

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