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

	hartrees
Energy at 0K	-112.926244
Energy at 298.15K
HF Energy	-112.442880
Counterpoise corrected energy	-56.220289
CP Energy at 298.15K	-56.225359
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.264454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3629	3458	0.00
2	A_g	3485	3321	0.00
3	A_g	1677	1598	0.00
4	A_g	1079	1028	0.00
5	A_g	431	411	0.00
6	A_g	136	129	0.00
7	A_u	3646	3474	16.20
8	A_u	1684	1605	20.15
9	A_u	212	202	76.08
10	A_u	78	74	21.54
11	B_g	3646	3474	0.00
12	B_g	1674	1595	0.00
13	B_g	98	93	0.00
14	B_u	3629	3458	52.95
15	B_u	3490	3326	24.05
16	B_u	1657	1579	18.18
17	B_u	1050	1000	304.67
18	B_u	50i	48i	201.13

Atom	x (Å)	y (Å)	z (Å)
H1	0.641	0.778	0.000
N2	0.000	1.557	0.000
N3	0.000	-1.557	0.000
H4	0.150	2.121	0.819
H5	0.150	2.121	-0.819
H6	-0.641	-0.778	0.000
H7	-0.150	-2.121	-0.819
H8	-0.150	-2.121	0.819

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0092	2.4213	1.6484	1.6484	2.0149	3.1142	3.1142
N2	1.0092		3.1148	1.0055	1.0055	2.4213	3.7716	3.7716
N3	2.4213	3.1148		3.7716	3.7716	1.0092	1.0055	1.0055
H4	1.6484	1.0055	3.7716		1.6380	3.1142	4.5575	4.2530
H5	1.6484	1.0055	3.7716	1.6380		3.1142	4.2530	4.5575
H6	2.0149	2.4213	1.0092	3.1142	3.1142		1.6484	1.6484
H7	3.1142	3.7716	1.0055	4.5575	4.2530	1.6484		1.6380
H8	3.1142	3.7716	1.0055	4.2530	4.5575	1.6484	1.6380

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

using model chemistry: MP2/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	109.808	H1	N2	H5	109.808
H1	H3	N6	54.742	H1	H3	H7	125.459
H1	H3	H8	125.459	N2	H1	H3	125.258
H4	N2	H5	109.079	N6	H3	H7	109.808
N6	H3	H8	109.808	H7	H3	H8	109.079

	hartrees
Energy at 0K	-112.926319
Energy at 298.15K	-112.931451
HF Energy	-112.443024
Counterpoise corrected energy	-56.220289
CP Energy at 298.15K	-56.225359
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.895581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3641	3469	12.69
2	A'	3609	3439	66.33
3	A'	3497	3332	3.82
4	A'	3467	3304	67.45
5	A'	1674	1595	7.93
6	A'	1661	1582	14.56
7	A'	1073	1023	50.58
8	A'	1060	1010	223.17
9	A'	394	375	35.52
10	A'	141	135	20.38
11	A'	62	59	95.95
12	A"	3646	3475	5.13
13	A"	3646	3474	10.79
14	A"	1693	1613	8.73
15	A"	1670	1592	13.04
16	A"	241	230	42.98
17	A"	109	104	46.76
18	A"	48	46	2.80

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	0.693	0.000
N2	-0.026	1.681	0.000
N3	-0.026	-1.592	0.000
H4	0.335	2.128	0.822
H5	0.335	2.128	-0.822
H6	-1.019	-1.441	0.000
H7	0.273	-2.066	-0.833
H8	0.273	-2.066	0.833

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0077	2.2932	1.6616	1.6616	2.4429	2.8834	2.8834
N2	1.0077		3.2734	1.0022	1.0022	3.2769	3.8502	3.8502
N3	2.2932	3.2734		3.8263	3.8263	1.0045	1.0036	1.0036
H4	1.6616	1.0022	3.8263		1.6431	3.9047	4.5082	4.1938
H5	1.6616	1.0022	3.8263	1.6431		3.9047	4.1938	4.5082
H6	2.4429	3.2769	1.0045	3.9047	3.9047		1.6593	1.6593
H7	2.8834	3.8502	1.0036	4.5082	4.1938	1.6593		1.6651
H8	2.8834	3.8502	1.0036	4.1938	4.5082	1.6593	1.6651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	111.519	H1	N2	H5	111.519
H1	H3	N6	86.269	H1	H3	H7	116.419
H1	H3	H8	116.419	N2	H1	H3	163.918
H4	N2	H5	110.121	N6	H3	H7	111.448
N6	H3	H8	111.448	H7	H3	H8	112.109

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

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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