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

	hartrees
Energy at 0K	-112.790064
Energy at 298.15K
HF Energy	-112.404539
Counterpoise corrected energy	-56.200489
CP Energy at 298.15K	-56.205630
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.350299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3708	3488	0.00
2	A_g	3543	3332	0.00
3	A_g	1712	1611	0.00
4	A_g	1108	1043	0.00
5	A_g	456	429	0.00
6	A_g	144	136	0.00
7	A_u	3722	3501	12.32
8	A_u	1728	1625	50.06
9	A_u	243	229	114.74
10	A_u	85	80	23.66
11	B_g	3722	3501	0.00
12	B_g	1711	1609	0.00
13	B_g	111	105	0.00
14	B_u	3708	3488	47.10
15	B_u	3548	3337	18.49
16	B_u	1693	1593	38.59
17	B_u	1076	1012	489.29
18	B_u	74i	69i	241.54

Atom	x (Å)	y (Å)	z (Å)
H1	0.684	0.825	0.000
N2	0.000	1.574	0.000
N3	0.000	-1.574	0.000
H4	0.163	2.150	0.817
H5	0.163	2.150	-0.817
H6	-0.684	-0.825	0.000
H7	-0.163	-2.150	-0.817
H8	-0.163	-2.150	0.817

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0142	2.4944	1.6414	1.6414	2.1429	3.1988	3.1988
N2	1.0142		3.1479	1.0125	1.0125	2.4944	3.8157	3.8157
N3	2.4944	3.1479		3.8157	3.8157	1.0142	1.0125	1.0125
H4	1.6414	1.0125	3.8157		1.6336	3.1988	4.6109	4.3118
H5	1.6414	1.0125	3.8157	1.6336		3.1988	4.3118	4.6109
H6	2.1429	2.4944	1.0142	3.1988	3.1988		1.6414	1.6414
H7	3.1988	3.8157	1.0125	4.6109	4.3118	1.6414		1.6336
H8	3.1988	3.8157	1.0125	4.3118	4.6109	1.6414	1.6336

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

using model chemistry: MP2/6-31+G**

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	108.168	H1	N2	H5	108.168
H1	H3	N6	58.300	H1	H3	H7	126.223
H1	H3	H8	126.223	N2	H1	H3	121.700
H4	N2	H5	107.553	N6	H3	H7	108.168
N6	H3	H8	108.168	H7	H3	H8	107.553

	hartrees
Energy at 0K	-112.790470
Energy at 298.15K	-112.795826
HF Energy	-112.404950
Counterpoise corrected energy	-56.200489
CP Energy at 298.15K	-56.205630
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.820152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3716	3495	10.74
2	A'	3687	3468	77.18
3	A'	3553	3342	2.74
4	A'	3524	3315	75.24
5	A'	1706	1605	21.08
6	A'	1697	1596	24.14
7	A'	1103	1038	157.32
8	A'	1098	1032	276.41
9	A'	424	399	69.59
10	A'	157	148	22.67
11	A'	115	108	78.63
12	A"	3725	3503	2.79
13	A"	3715	3495	9.05
14	A"	1745	1642	26.80
15	A"	1699	1598	24.70
16	A"	292	275	66.24
17	A"	136	128	38.55
18	A"	29	27	20.17

Atom	x (Å)	y (Å)	z (Å)
H1	0.170	0.692	0.000
N2	-0.026	1.682	0.000
N3	-0.026	-1.593	0.000
H4	0.331	2.130	0.824
H5	0.331	2.130	-0.824
H6	-1.020	-1.442	0.000
H7	0.276	-2.067	-0.833
H8	0.276	-2.067	0.833

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0085	2.2934	1.6646	1.6646	2.4441	2.8841	2.8841
N2	1.0085		3.2744	1.0033	1.0033	3.2787	3.8518	3.8518
N3	2.2934	3.2744		3.8292	3.8292	1.0057	1.0049	1.0049
H4	1.6646	1.0033	3.8292		1.6474	3.9072	4.5122	4.1969
H5	1.6646	1.0033	3.8292	1.6474		3.9072	4.1969	4.5122
H6	2.4441	3.2787	1.0057	3.9072	3.9072		1.6623	1.6623
H7	2.8841	3.8518	1.0049	4.5122	4.1969	1.6623		1.6665
H8	2.8841	3.8518	1.0049	4.1969	4.5122	1.6623	1.6665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	111.661	H1	N2	H5	111.661
H1	H3	N6	86.305	H1	H3	H7	116.389
H1	H3	H8	116.389	N2	H1	H3	163.928
H4	N2	H5	110.360	N6	H3	H7	111.534
N6	H3	H8	111.534	H7	H3	H8	112.019

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

using model chemistry: MP2/6-31+G**

States and conformations

Conformer 1 ()

Conformer 2 ()

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