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

	hartrees
Energy at 0K	-112.842744
Energy at 298.15K
HF Energy	-112.412560
Counterpoise corrected energy	-112.843070
CP Energy at 298.15K	-112.848229
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.790775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3604	3476	0.00
2	A_g	3468	3345	0.00
3	A_g	1674	1615	0.00
4	A_g	1104	1064	0.00
5	A_g	407	392	0.00
6	A_g	130	125	0.00
7	A_u	3611	3483	3.88
8	A_u	1678	1619	19.45
9	A_u	203	195	79.51
10	A_u	46	44	22.09
11	B_g	3611	3483	0.00
12	B_g	1668	1609	0.00
13	B_g	68	65	0.00
14	B_u	3605	3477	24.45
15	B_u	3469	3346	21.04
16	B_u	1655	1596	17.19
17	B_u	1079	1041	283.70
18	B_u	93i	90i	198.20

Atom	x (Å)	y (Å)	z (Å)
H1	0.692	0.860	0.000
N2	0.000	1.612	0.000
N3	0.000	-1.612	0.000
H4	0.200	2.192	0.816
H5	0.200	2.192	-0.816
H6	-0.692	-0.860	0.000
H7	-0.200	-2.192	-0.816
H8	-0.200	-2.192	0.816

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0218	2.5670	1.6373	1.6373	2.2082	3.2826	3.2826
N2	1.0218		3.2235	1.0208	1.0208	2.5670	3.8951	3.8951
N3	2.5670	3.2235		3.8951	3.8951	1.0218	1.0208	1.0208
H4	1.6373	1.0208	3.8951		1.6318	3.2826	4.6943	4.4016
H5	1.6373	1.0208	3.8951	1.6318		3.2826	4.4016	4.6943
H6	2.2082	2.5670	1.0218	3.2826	3.2826		1.6373	1.6373
H7	3.2826	3.8951	1.0208	4.6943	4.4016	1.6373		1.6318
H8	3.2826	3.8951	1.0208	4.4016	4.6943	1.6373	1.6318

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

using model chemistry: CCD/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	106.555	H1	N2	H5	106.555
H1	H3	N6	58.288	H1	H3	H7	126.866
H1	H3	H8	126.866	N2	H1	H3	121.712
H4	N2	H5	106.115	N6	H3	H7	106.555
N6	H3	H8	106.555	H7	H3	H8	106.115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3609	3481	4.34
2	A'	3591	3464	55.03
3	A'	3474	3350	4.22
4	A'	3458	3335	45.31
5	A'	1670	1610	9.06
6	A'	1658	1599	12.67
7	A'	1104	1065	92.04
8	A'	1094	1055	159.40
9	A'	380	366	45.88
10	A'	142	137	27.57
11	A'	88	85	64.03
12	A"	3613	3484	3.56
13	A"	3610	3482	0.31
14	A"	1688	1628	7.02
15	A"	1665	1606	14.43
16	A"	238	229	45.80
17	A"	106	103	39.25
18	A"	45	43	8.89

Atom	x (Å)	y (Å)	z (Å)
H1	0.476	0.728	0.000
N2	-0.009	1.628	0.000
N3	-0.009	-1.578	0.000
H4	0.328	2.142	0.816
H5	0.328	2.142	-0.816
H6	-0.844	-0.990	0.000
H7	-0.083	-2.187	-0.816
H8	-0.083	-2.187	0.816

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0226	2.3561	1.6392	1.6392	2.1662	3.0782	3.0782
N2	1.0226		3.2059	1.0210	1.0210	2.7479	3.9023	3.9023
N3	2.3561	3.2059		3.8229	3.8229	1.0214	1.0209	1.0209
H4	1.6392	1.0210	3.8229		1.6314	3.4417	4.6445	4.3486
H5	1.6392	1.0210	3.8229	1.6314		3.4417	4.3486	4.6445
H6	2.1662	2.7479	1.0214	3.4417	3.4417		1.6365	1.6365
H7	3.0782	3.9023	1.0209	4.6445	4.3486	1.6365		1.6313
H8	3.0782	3.9023	1.0209	4.3486	4.6445	1.6365	1.6313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	106.669	H1	N2	H5	106.669
H1	H3	N6	66.725	H1	H3	H7	126.810
H1	H3	H8	126.810	N2	H1	H3	139.819
H4	N2	H5	106.050	N6	H3	H7	106.507
N6	H3	H8	106.507	H7	H3	H8	106.063

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

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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