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

	hartrees
Energy at 0K	-112.837625
Energy at 298.15K
HF Energy	-112.435795
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.311374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3663	3472	0.00
2	A_g	3513	3330	0.00
3	A_g	1672	1585	0.00
4	A_g	1116	1058	0.00
5	A_g	440	418	0.00
6	A_g	133	126	0.00
7	A_u	3675	3484	5.83
8	A_u	1686	1598	34.51
9	A_u	235	223	115.08
10	A_u	89	84	21.53
11	B_g	3675	3484	0.00
12	B_g	1671	1584	0.00
13	B_g	108	102	0.00
14	B_u	3663	3472	35.20
15	B_u	3518	3334	12.44
16	B_u	1652	1566	25.41
17	B_u	1094	1037	412.61
18	B_u	64i	61i	249.06

Atom	x (Å)	y (Å)	z (Å)
H1	0.681	0.831	0.000
N2	0.000	1.581	0.000
N3	0.000	-1.581	0.000
H4	0.180	2.155	0.813
H5	0.180	2.155	-0.813
H6	-0.681	-0.831	0.000
H7	-0.180	-2.155	-0.813
H8	-0.180	-2.155	0.813

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0133	2.5060	1.6332	1.6332	2.1491	3.2124	3.2124
N2	1.0133		3.1614	1.0118	1.0118	2.5060	3.8277	3.8277
N3	2.5060	3.1614		3.8277	3.8277	1.0133	1.0118	1.0118
H4	1.6332	1.0118	3.8277		1.6263	3.2124	4.6212	4.3256
H5	1.6332	1.0118	3.8277	1.6263		3.2124	4.3256	4.6212
H6	2.1491	2.5060	1.0133	3.2124	3.2124		1.6332	1.6332
H7	3.2124	3.8277	1.0118	4.6212	4.3256	1.6332		1.6263
H8	3.2124	3.8277	1.0118	4.3256	4.6212	1.6332	1.6263

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

using model chemistry: MP2/TZVP

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	107.509	H1	N2	H5	107.509
H1	H3	N6	58.044	H1	H3	H7	126.500
H1	H3	H8	126.500	N2	H1	H3	121.956
H4	N2	H5	106.967	N6	H3	H7	107.509
N6	H3	H8	107.509	H7	H3	H8	106.967

	hartrees
Energy at 0K	-112.837727
Energy at 298.15K	-112.842937
HF Energy	-112.436025
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.882879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3670	3479	7.16
2	A'	3639	3450	52.40
3	A'	3523	3339	0.73
4	A'	3493	3311	69.80
5	A'	1667	1580	14.72
6	A'	1659	1572	17.58
7	A'	1121	1063	180.88
8	A'	1108	1051	183.19
9	A'	397	377	59.25
10	A'	142	135	14.53
11	A'	54	51	103.07
12	A"	3677	3486	0.70
13	A"	3672	3480	5.26
14	A"	1703	1614	20.98
15	A"	1662	1576	16.61
16	A"	291	276	63.96
17	A"	132	125	42.67
18	A"	35	33	18.43

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	0.694	0.000
N2	-0.027	1.682	0.000
N3	-0.027	-1.592	0.000
H4	0.340	2.125	0.820
H5	0.340	2.125	-0.820
H6	-1.020	-1.441	0.000
H7	0.271	-2.068	-0.832
H8	0.271	-2.068	0.832

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0073	2.2936	1.6586	1.6586	2.4433	2.8857	2.8857
N2	1.0073		3.2734	1.0018	1.0018	3.2771	3.8522	3.8522
N3	2.2936	3.2734		3.8238	3.8238	1.0044	1.0036	1.0036
H4	1.6586	1.0018	3.8238		1.6403	3.9038	4.5070	4.1934
H5	1.6586	1.0018	3.8238	1.6403		3.9038	4.1934	4.5070
H6	2.4433	3.2771	1.0044	3.9038	3.9038		1.6584	1.6584
H7	2.8857	3.8522	1.0036	4.5070	4.1934	1.6584		1.6637
H8	2.8857	3.8522	1.0036	4.1934	4.5070	1.6584	1.6637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	111.294	H1	N2	H5	111.294
H1	H3	N6	86.270	H1	H3	H7	116.575
H1	H3	H8	116.575	N2	H1	H3	163.933
H4	N2	H5	109.909	N6	H3	H7	111.361
N6	H3	H8	111.361	H7	H3	H8	111.970

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

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 ()

Conformer 2 ()

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