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

	hartrees
Energy at 0K	-112.960644
Energy at 298.15K
HF Energy	-112.450397
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.323256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3640	3457	0.00
2	A_g	3495	3319	0.00
3	A_g	1678	1593	0.00
4	A_g	1076	1022	0.00
5	A_g	432	410	0.00
6	A_g	136	129	0.00
7	A_u	3657	3473	17.96
8	A_u	1685	1600	21.10
9	A_u	214	203	76.74
10	A_u	79	75	21.46
11	B_g	3657	3473	0.00
12	B_g	1674	1590	0.00
13	B_g	101	96	0.00
14	B_u	3640	3457	55.91
15	B_u	3500	3324	23.26
16	B_u	1658	1575	19.13
17	B_u	1047	994	310.86
18	B_u	36i	35i	201.60

Atom	x (Å)	y (Å)	z (Å)
H1	0.682	0.834	0.000
N2	0.000	1.582	0.000
N3	0.000	-1.582	0.000
H4	0.186	2.156	0.811
H5	0.186	2.156	-0.811
H6	-0.682	-0.834	0.000
H7	-0.186	-2.156	-0.811
H8	-0.186	-2.156	0.811

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0124	2.5112	1.6282	1.6282	2.1559	3.2180	3.2180
N2	1.0124		3.1646	1.0105	1.0105	2.5112	3.8300	3.8300
N3	2.5112	3.1646		3.8300	3.8300	1.0124	1.0105	1.0105
H4	1.6282	1.0105	3.8300		1.6210	3.2180	4.6223	4.3287
H5	1.6282	1.0105	3.8300	1.6210		3.2180	4.3287	4.6223
H6	2.1559	2.5112	1.0124	3.2180	3.2180		1.6282	1.6282
H7	3.2180	3.8300	1.0105	4.6223	4.3287	1.6282		1.6210
H8	3.2180	3.8300	1.0105	4.3287	4.6223	1.6282	1.6210

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

using model chemistry: MP2/aug-cc-pVQZ

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	107.200	H1	N2	H5	107.200
H1	H3	N6	58.150	H1	H3	H7	126.636
H1	H3	H8	126.636	N2	H1	H3	121.850
H4	N2	H5	106.668	N6	H3	H7	107.200
N6	H3	H8	107.200	H7	H3	H8	106.668

	hartrees
Energy at 0K	-112.960681
Energy at 298.15K	-112.965792
HF Energy	-112.450519
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.022623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3652	3468	14.09
2	A'	3621	3439	64.16
3	A'	3507	3330	3.65
4	A'	3477	3302	62.03
5	A'	1676	1591	6.80
6	A'	1661	1578	15.86
7	A'	1071	1017	40.57
8	A'	1055	1002	243.69
9	A'	399	379	30.53
10	A'	141	134	20.13
11	A'	52	50	110.50
12	A"	3658	3474	5.85
13	A"	3658	3474	11.89
14	A"	1692	1607	10.43
15	A"	1672	1587	12.01
16	A"	238	226	47.69
17	A"	105	100	45.52
18	A"	53	50	0.88

Atom	x (Å)	y (Å)	z (Å)
H1	0.170	0.693	0.000
N2	-0.026	1.680	0.000
N3	-0.026	-1.591	0.000
H4	0.332	2.126	0.821
H5	0.332	2.126	-0.821
H6	-1.017	-1.440	0.000
H7	0.273	-2.064	-0.831
H8	0.273	-2.064	0.831

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0063	2.2924	1.6598	1.6598	2.4412	2.8810	2.8810
N2	1.0063		3.2711	1.0005	1.0005	3.2740	3.8465	3.8465
N3	2.2924	3.2711		3.8239	3.8239	1.0028	1.0019	1.0019
H4	1.6598	1.0005	3.8239		1.6412	3.9009	4.5043	4.1905
H5	1.6598	1.0005	3.8239	1.6412		3.9009	4.1905	4.5043
H6	2.4412	3.2740	1.0028	3.9009	3.9009		1.6569	1.6569
H7	2.8810	3.8465	1.0019	4.5043	4.1905	1.6569		1.6626
H8	2.8810	3.8465	1.0019	4.1905	4.5043	1.6569	1.6626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	111.602	H1	N2	H5	111.602
H1	H3	N6	86.243	H1	H3	H7	116.385
H1	H3	H8	116.385	N2	H1	H3	163.902
H4	N2	H5	110.204	N6	H3	H7	111.484
N6	H3	H8	111.484	H7	H3	H8	112.132

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

using model chemistry: MP2/aug-cc-pVQZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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