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

	hartrees
Energy at 0K	-112.744520
Energy at 298.15K	-112.749948
HF Energy	-112.372214
Counterpoise corrected energy	-112.744427
CP Energy at 298.15K	-112.749729
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.141674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3612	3419	0.00
2	A_g	3470	3285	0.00
3	A_g	1760	1666	0.00
4	A_g	1217	1152	0.00
5	A_g	474	449	0.00
6	A_g	148	140	0.00
7	A_u	3611	3418	0.07
8	A_u	1775	1680	36.36
9	A_u	252	238	133.42
10	A_u	99	93	30.57
11	B_g	3611	3418	0.00
12	B_g	1762	1668	0.00
13	B_g	131	124	0.00
14	B_u	3612	3419	13.88
15	B_u	3473	3287	12.70
16	B_u	1738	1645	23.04
17	B_u	1192	1129	381.36
18	B_u	93	88	308.68

Atom	x (Å)	y (Å)	z (Å)
H1	0.640	0.776	0.000
N2	0.000	1.563	0.000
N3	0.000	-1.563	0.000
H4	0.173	2.129	0.820
H5	0.173	2.129	-0.820
H6	-0.640	-0.776	0.000
H7	-0.173	-2.129	-0.820
H8	-0.173	-2.129	0.820

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0147	2.4245	1.6498	1.6498	2.0114	3.1257	3.1257
N2	1.0147		3.1257	1.0116	1.0116	2.4245	3.7856	3.7856
N3	2.4245	3.1257		3.7856	3.7856	1.0147	1.0116	1.0116
H4	1.6498	1.0116	3.7856		1.6409	3.1257	4.5759	4.2715
H5	1.6498	1.0116	3.7856	1.6409		3.1257	4.2715	4.5759
H6	2.0114	2.4245	1.0147	3.1257	3.1257		1.6498	1.6498
H7	3.1257	3.7856	1.0116	4.5759	4.2715	1.6498		1.6409
H8	3.1257	3.7856	1.0116	4.2715	4.5759	1.6498	1.6409

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

using model chemistry: CCD/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	109.014	H1	N2	H5	109.014
H1	H3	N6	54.429	H1	H3	H7	125.786
H1	H3	H8	125.786	N2	H1	H3	125.571
H4	N2	H5	108.391	N6	H3	H7	109.014
N6	H3	H8	109.014	H7	H3	H8	108.391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3613	3420	2.22
2	A'	3608	3415	19.72
3	A'	3473	3287	4.01
4	A'	3467	3282	15.67
5	A'	1761	1666	1.53
6	A'	1740	1646	22.73
7	A'	1220	1154	29.02
8	A'	1195	1131	339.82
9	A'	456	431	12.22
10	A'	154	146	34.83
11	A'	34	32	241.89
12	A"	3611	3418	0.03
13	A"	3608	3415	0.47
14	A"	1780	1685	27.57
15	A"	1758	1664	9.15
16	A"	256	242	116.20
17	A"	131	124	38.22
18	A"	88	83	8.77

Atom	x (Å)	y (Å)	z (Å)
H1	0.474	0.724	0.000
N2	-0.009	1.623	0.000
N3	-0.009	-1.573	0.000
H4	0.332	2.134	0.814
H5	0.332	2.134	-0.814
H6	-0.841	-0.983	0.000
H7	-0.088	-2.181	-0.815
H8	-0.088	-2.181	0.815

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0205	2.3466	1.6344	1.6344	2.1544	3.0684	3.0684
N2	1.0205		3.1953	1.0195	1.0195	2.7351	3.8904	3.8904
N3	2.3466	3.1953		3.8102	3.8102	1.0198	1.0197	1.0197
H4	1.6344	1.0195	3.8102		1.6271	3.4281	4.6308	4.3351
H5	1.6344	1.0195	3.8102	1.6271		3.4281	4.3351	4.6308
H6	2.1544	2.7351	1.0198	3.4281	3.4281		1.6326	1.6326
H7	3.0684	3.8904	1.0197	4.6308	4.3351	1.6326		1.6294
H8	3.0684	3.8904	1.0197	4.3351	4.6308	1.6326	1.6294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	106.479	H1	N2	H5	106.479
H1	H3	N6	66.546	H1	H3	H7	126.835
H1	H3	H8	126.835	N2	H1	H3	139.874
H4	N2	H5	105.872	N6	H3	H7	106.352
N6	H3	H8	106.352	H7	H3	H8	106.069

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

using model chemistry: CCD/6-31G*

States and conformations

Conformer 1 ()

Conformer 2 ()

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