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

	hartrees
Energy at 0K	-112.751979
Energy at 298.15K	-112.757442
HF Energy	-112.372128
Nuclear repulsion energy	40.165668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3599	3418
2	A_g	3458	3285
3	A_g	1760	1671
4	A_g	1217	1156
5	A_g	479	455
6	A_g	150	142
7	A_u	3596	3416	0.27
8	A_u	1774	1685	35.11
9	A_u	255	242	132.68
10	A_u	105	99	30.68
11	B_g	3596	3415
12	B_g	1761	1673
13	B_g	134	127
14	B_u	3599	3418	12.79
15	B_u	3461	3287	13.31
16	B_u	1736	1649	21.95
17	B_u	1191	1132	376.42
18	B_u	97	92	310.67

Atom	x (Å)	y (Å)	z (Å)
H1	0.667	0.810	0.000
N2	0.000	1.582	0.000
N3	0.000	-1.582	0.000
H4	0.221	2.155	0.815
H5	0.221	2.155	-0.815
H6	-0.667	-0.810	0.000
H7	-0.221	-2.155	-0.815
H8	-0.221	-2.155	0.815

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0205	2.4828	1.6346	1.6346	2.0984	3.1998	3.1998
N2	1.0205		3.1636	1.0200	1.0200	2.4828	3.8305	3.8305
N3	2.4828	3.1636		3.8305	3.8305	1.0205	1.0200	1.0200
H4	1.6346	1.0200	3.8305		1.6294	3.1998	4.6280	4.3316
H5	1.6346	1.0200	3.8305	1.6294		3.1998	4.3316	4.6280
H6	2.0984	2.4828	1.0205	3.1998	3.1998		1.6346	1.6346
H7	3.1998	3.8305	1.0200	4.6280	4.3316	1.6346		1.6294
H8	3.1998	3.8305	1.0200	4.3316	4.6280	1.6346	1.6294

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

using model chemistry: CCSD=FULL/6-31G*

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	106.468	H1	N2	H5	106.468
H1	H3	N6	56.423	H1	H3	H7	126.796
H1	H3	H8	126.796	N2	H1	H3	123.577
H4	N2	H5	106.016	N6	H3	H7	106.468
N6	H3	H8	106.468	H7	H3	H8	106.016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3599	3418	0.02
2	A'	3599	3418	12.77
3	A'	3461	3288	13.46
4	A'	3459	3285
5	A'	1759	1671
6	A'	1736	1649	21.95
7	A'	1217	1155	0.00
8	A'	1191	1131	376.98
9	A'	479	455	0.00
10	A'	150	143	0.00
11	A'	96	91	310.73
12	A"	3598	3417	0.26
13	A"	3597	3417	0.00
14	A"	1774	1685	35.15
15	A"	1761	1673	0.00
16	A"	254	241	131.69
17	A"	131	124	0.00
18	A"	100	95	31.53

Atom	x (Å)	y (Å)	z (Å)
H1	0.419	0.712	0.000
N2	-0.012	1.638	0.000
N3	-0.012	-1.572	0.000
H4	0.359	2.129	0.813
H5	0.359	2.129	-0.813
H6	-0.892	-1.057	0.000
H7	-0.038	-2.184	-0.816
H8	-0.038	-2.184	0.816

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0211	2.3246	1.6347	1.6347	2.2014	3.0433	3.0433
N2	1.0211		3.2100	1.0200	1.0200	2.8342	3.9079	3.9079
N3	2.3246	3.2100		3.8074	3.8074	1.0202	1.0199	1.0199
H4	1.6347	1.0200	3.8074		1.6268	3.5174	4.6273	4.3310
H5	1.6347	1.0200	3.8074	1.6268		3.5174	4.3310	4.6273
H6	2.2014	2.8342	1.0202	3.5174	3.5174		1.6328	1.6328
H7	3.0433	3.9079	1.0199	4.6273	4.3310	1.6328		1.6312
H8	3.0433	3.9079	1.0199	4.3310	4.6273	1.6328	1.6312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	106.433	H1	N2	H5	106.433
H1	H3	N6	70.309	H1	H3	H7	126.458
H1	H3	H8	126.458	N2	H1	H3	144.350
H4	N2	H5	105.775	N6	H3	H7	106.327
N6	H3	H8	106.327	H7	H3	H8	106.201

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

using model chemistry: CCSD=FULL/6-31G*

States and conformations

Conformer 1 ()

Conformer 2 ()

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