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

	hartrees
Energy at 0K	-112.815204
Energy at 298.15K
HF Energy	-112.412441
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.033630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3617	3469	0.00
2	A_g	3466	3323	0.00
3	A_g	1659	1591	0.00
4	A_g	1083	1039	0.00
5	A_g	424	406	0.00
6	A_g	138	132	0.00
7	A_u	3631	3483	9.95
8	A_u	1664	1595	19.16
9	A_u	211	202	75.90
10	A_u	52	50	23.07
11	B_g	3631	3482	0.00
12	B_g	1653	1585	0.00
13	B_g	77	73	0.00
14	B_u	3618	3470	40.64
15	B_u	3469	3327	25.41
16	B_u	1638	1571	17.00
17	B_u	1055	1012	291.34
18	B_u	99i	95i	204.12

Atom	x (Å)	y (Å)	z (Å)
H1	0.691	0.835	0.000
N2	0.000	1.588	0.000
N3	0.000	-1.588	0.000
H4	0.200	2.168	0.816
H5	0.200	2.168	-0.816
H6	-0.691	-0.835	0.000
H7	-0.200	-2.168	-0.816
H8	-0.200	-2.168	0.816

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0218	2.5201	1.6378	1.6378	2.1674	3.2369	3.2369
N2	1.0218		3.1768	1.0203	1.0203	2.5201	3.8492	3.8492
N3	2.5201	3.1768		3.8492	3.8492	1.0218	1.0203	1.0203
H4	1.6378	1.0203	3.8492		1.6311	3.2369	4.6500	4.3545
H5	1.6378	1.0203	3.8492	1.6311		3.2369	4.3545	4.6500
H6	2.1674	2.5201	1.0218	3.2369	3.2369		1.6378	1.6378
H7	3.2369	3.8492	1.0203	4.6500	4.3545	1.6378		1.6311
H8	3.2369	3.8492	1.0203	4.3545	4.6500	1.6378	1.6311

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

using model chemistry: MP2/aug-cc-pVDZ

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	106.648	H1	N2	H5	106.648
H1	H3	N6	58.418	H1	H3	H7	126.871
H1	H3	H8	126.871	N2	H1	H3	121.582
H4	N2	H5	106.132	N6	H3	H7	106.648
N6	H3	H8	106.648	H7	H3	H8	106.132

	hartrees
Energy at 0K	-112.815554
Energy at 298.15K	-112.820772
HF Energy	-112.412777
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.527679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3628	3479	8.43
2	A'	3596	3449	68.49
3	A'	3477	3334	4.14
4	A'	3446	3305	71.80
5	A'	1654	1586	10.18
6	A'	1642	1574	11.86
7	A'	1083	1039	94.19
8	A'	1072	1028	159.87
9	A'	397	381	48.12
10	A'	148	142	26.58
11	A'	93	89	62.34
12	A"	3632	3483	9.31
13	A"	3632	3483	0.22
14	A"	1674	1605	6.20
15	A"	1650	1582	15.29
16	A"	249	239	41.06
17	A"	113	108	40.81
18	A"	46	44	9.22

Atom	x (Å)	y (Å)	z (Å)
H1	0.170	0.691	0.000
N2	-0.026	1.687	0.000
N3	-0.026	-1.597	0.000
H4	0.338	2.136	0.827
H5	0.338	2.136	-0.827
H6	-1.027	-1.446	0.000
H7	0.275	-2.074	-0.838
H8	0.275	-2.074	0.838

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0150	2.2960	1.6736	1.6736	2.4498	2.8915	2.8915
N2	1.0150		3.2833	1.0096	1.0096	3.2891	3.8651	3.8651
N3	2.2960	3.2833		3.8407	3.8407	1.0116	1.0107	1.0107
H4	1.6736	1.0096	3.8407		1.6544	3.9221	4.5284	4.2110
H5	1.6736	1.0096	3.8407	1.6544		3.9221	4.2110	4.5284
H6	2.4498	3.2891	1.0116	3.9221	3.9221		1.6705	1.6705
H7	2.8915	3.8651	1.0107	4.5284	4.2110	1.6705		1.6765
H8	2.8915	3.8651	1.0107	4.2110	4.5284	1.6705	1.6765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	111.521	H1	N2	H5	111.521
H1	H3	N6	86.378	H1	H3	H7	116.450
H1	H3	H8	116.450	N2	H1	H3	163.923
H4	N2	H5	110.045	N6	H3	H7	111.389
N6	H3	H8	111.389	H7	H3	H8	112.071

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

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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