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State	Conformation	minimum conformation	conformer description	state description
1	1	no
1	2	no

	hartrees
Energy at 0K	-113.001228
Energy at 298.15K
HF Energy	-112.442794
Nuclear repulsion energy	40.357705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3595	3464
2	A_g	3486	3359
3	A_g	1681	1620
4	A_g	1091	1052
5	A_g	437	421
6	A_g	141	136
7	A_u	3607	3476
8	A_u	1690	1629
9	A_u	210	202
10	A_u	55	53
11	B_g	3607	3476
12	B_g	1681	1620
13	B_g	83	80
14	B_u	3595	3465
15	B_u	3490	3363
16	B_u	1661	1600
17	B_u	1063	1025
18	B_u	61i	59i

Atom	x (Å)	y (Å)	z (Å)
H1	0.682	0.825	0.000
N2	0.000	1.575	0.000
N3	0.000	-1.575	0.000
H4	0.191	2.150	0.811
H5	0.191	2.150	-0.811
H6	-0.682	-0.825	0.000
H7	-0.191	-2.150	-0.811
H8	-0.191	-2.150	0.811

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0137	2.4956	1.6291	1.6291	2.1418	3.2050	3.2050
N2	1.0137		3.1502	1.0122	1.0122	2.4956	3.8170	3.8170
N3	2.4956	3.1502		3.8170	3.8170	1.0137	1.0122	1.0122
H4	1.6291	1.0122	3.8170		1.6222	3.2050	4.6113	4.3165
H5	1.6291	1.0122	3.8170	1.6222		3.2050	4.3165	4.6113
H6	2.1418	2.4956	1.0137	3.2050	3.2050		1.6291	1.6291
H7	3.2050	3.8170	1.0122	4.6113	4.3165	1.6291		1.6222
H8	3.2050	3.8170	1.0122	4.3165	4.6113	1.6291	1.6222

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 ()

Conformer 2 ()

	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
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	107.046	H1	N2	H5	107.046
H1	H3	N6	58.173	H1	H3	H7	126.702
H1	H3	H8	126.702	N2	H1	H3	121.827
H4	N2	H5	106.516	N6	H3	H7	107.046
N6	H3	H8	107.046	H7	H3	H8	106.516

	hartrees
Energy at 0K	-113.001595
Energy at 298.15K
HF Energy	-112.442963
Nuclear repulsion energy	39.802760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3606	3475
2	A'	3574	3444
3	A'	3496	3369
4	A'	3472	3346
5	A'	1679	1618
6	A'	1667	1607
7	A'	1090	1051
8	A'	1079	1040
9	A'	391	377
10	A'	148	142
11	A'	87	83
12	A"	3607	3476
13	A"	3602	3471
14	A"	1703	1641
15	A"	1674	1613
16	A"	267	258
17	A"	119	115
18	A"	51i	49i

Atom	x (Å)	y (Å)	z (Å)
H1	0.123	0.690	0.000
N2	-0.035	1.693	0.000
N3	-0.035	-1.561	0.000
H4	0.442	2.068	0.810
H5	0.442	2.068	-0.810
H6	-1.047	-1.576	0.000
H7	0.264	-2.086	-0.812
H8	0.264	-2.086	0.812

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0150	2.2569	1.6301	1.6301	2.5505	2.8963	2.8963
N2	1.0150		3.2540	1.0126	1.0126	3.4220	3.8770	3.8770
N3	2.2569	3.2540		3.7490	3.7490	1.0127	1.0123	1.0123
H4	1.6301	1.0126	3.7490		1.6209	4.0192	4.4635	4.1581
H5	1.6301	1.0126	3.7490	1.6209		4.0192	4.1581	4.4635
H6	2.5505	3.4220	1.0127	4.0192	4.0192		1.6248	1.6248
H7	2.8963	3.8770	1.0123	4.4635	4.1581	1.6248		1.6242
H8	2.8963	3.8770	1.0123	4.1581	4.4635	1.6248	1.6242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	107.018	H1	N2	H5	107.018
H1	H3	N6	94.845	H1	H3	H7	119.794
H1	H3	H8	119.794	N2	H1	H3	167.043
H4	N2	H5	106.328	N6	H3	H7	106.724
N6	H3	H8	106.724	H7	H3	H8	106.690

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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