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

	hartrees
Energy at 0K	-111.978721
Energy at 298.15K	-111.984779
HF Energy	-111.752023
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	41.162822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3581	3407	0.00
2	A_g	3419	3253	0.00
3	A_g	1801	1713	0.00
4	A_g	1068	1016	0.00
5	A_g	617	587	0.00
6	A_g	220	210	0.00
7	A_u	3589	3415	0.93
8	A_u	1833	1744	31.86
9	A_u	338	321	107.04
10	A_u	160	152	37.51
11	B_g	3589	3414	0.00
12	B_g	1819	1731	0.00
13	B_g	236	224	0.00
14	B_u	3586	3411	38.10
15	B_u	3431	3264	39.87
16	B_u	1774	1688	17.06
17	B_u	977	929	591.56
18	B_u	146	139	402.71

Atom	x (Å)	y (Å)	z (Å)
H1	0.638	0.695	0.000
N2	0.000	1.492	0.000
N3	0.000	-1.492	0.000
H4	0.127	2.062	0.836
H5	0.127	2.062	-0.836
H6	-0.638	-0.695	0.000
H7	-0.127	-2.062	-0.836
H8	-0.127	-2.062	0.836

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0210	2.2778	1.6816	1.6816	1.8870	2.9804	2.9804
N2	1.0210		2.9835	1.0197	1.0197	2.2778	3.6525	3.6525
N3	2.2778	2.9835		3.6525	3.6525	1.0210	1.0197	1.0197
H4	1.6816	1.0197	3.6525		1.6720	2.9804	4.4565	4.1310
H5	1.6816	1.0197	3.6525	1.6720		2.9804	4.1310	4.4565
H6	1.8870	2.2778	1.0210	2.9804	2.9804		1.6816	1.6816
H7	2.9804	3.6525	1.0197	4.4565	4.1310	1.6816		1.6720
H8	2.9804	3.6525	1.0197	4.1310	4.4565	1.6816	1.6720

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

using model chemistry: MP2/3-21G*

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	110.979	H1	N2	H5	110.979
H1	H3	N6	54.968	H1	H3	H7	124.850
H1	H3	H8	124.850	N2	H1	H3	125.032
H4	N2	H5	110.135	N6	H3	H7	110.979
N6	H3	H8	110.979	H7	H3	H8	110.135

	hartrees
Energy at 0K	-111.978418
Energy at 298.15K	-111.984018
HF Energy	-111.752404
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.076160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3594	3419	1.43
2	A'	3530	3358	45.27
3	A'	3442	3274	0.11
4	A'	3374	3210	135.96
5	A'	1806	1718	8.93
6	A'	1786	1699	17.43
7	A'	1073	1021	245.23
8	A'	984	936	258.89
9	A'	470	448	63.34
10	A'	189	180	26.66
11	A'	109	104	87.18
12	A"	3593	3418	0.56
13	A"	3568	3394	7.30
14	A"	1857	1766	14.36
15	A"	1794	1706	18.53
16	A"	375	356	57.02
17	A"	165	157	53.26
18	A"	52	49	27.98

Atom	x (Å)	y (Å)	z (Å)
H1	0.165	0.665	0.000
N2	-0.025	1.662	0.000
N3	-0.025	-1.580	0.000
H4	0.309	2.124	0.835
H5	0.309	2.124	-0.835
H6	-1.023	-1.405	0.000
H7	0.292	-2.039	-0.846
H8	0.292	-2.039	0.846

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0144	2.2534	1.6872	1.6872	2.3870	2.8363	2.8363
N2	1.0144		3.2418	1.0113	1.0113	3.2250	3.8093	3.8093
N3	2.2534	3.2418		3.8118	3.8118	1.0138	1.0134	1.0134
H4	1.6872	1.0113	3.8118		1.6708	3.8633	4.4898	4.1631
H5	1.6872	1.0113	3.8118	1.6708		3.8633	4.1631	4.4898
H6	2.3870	3.2250	1.0138	3.8633	3.8633		1.6877	1.6877
H7	2.8363	3.8093	1.0134	4.4898	4.1631	1.6877		1.6923
H8	2.8363	3.8093	1.0134	4.1631	4.4898	1.6877	1.6923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	112.792	H1	N2	H5	112.792
H1	H3	N6	84.880	H1	H3	H7	115.140
H1	H3	H8	115.140	N2	H1	H3	164.374
H4	N2	H5	111.386	N6	H3	H7	112.720
N6	H3	H8	112.720	H7	H3	H8	113.232

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

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 ()

Conformer 2 ()

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