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

	hartrees
Energy at 0K	-111.016867
Energy at 298.15K
HF Energy	-110.909347
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.028644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3821	3331	0.00
2	A_g	3542	3088	0.00
3	A_g	1994	1738	0.00
4	A_g	1470	1282	0.00
5	A_g	386	337	0.00
6	A_g	100	88	0.00
7	A_u	3814	3325	37.07
8	A_u	1995	1740	2.45
9	A_u	195	170	130.11
10	A_u	53	47	23.99
11	B_g	3812	3324	0.00
12	B_g	1991	1736	0.00
13	B_g	36	32	0.00
14	B_u	3818	3329	17.80
15	B_u	3543	3089	41.02
16	B_u	1982	1728	0.23
17	B_u	1460	1273	88.94
18	B_u	206i	180i	220.54

Atom	x (Å)	y (Å)	z (Å)
H1	0.744	0.858	0.000
N2	0.000	1.608	0.000
N3	0.000	-1.608	0.000
H4	0.311	2.205	0.815
H5	0.311	2.205	-0.815
H6	-0.744	-0.858	0.000
H7	-0.311	-2.205	-0.815
H8	-0.311	-2.205	0.815

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0565	2.5759	1.6330	1.6330	2.2712	3.3404	3.3404
N2	1.0565		3.2162	1.0570	1.0570	2.5759	3.9116	3.9116
N3	2.5759	3.2162		3.9116	3.9116	1.0565	1.0570	1.0570
H4	1.6330	1.0570	3.9116		1.6304	3.3404	4.7425	4.4534
H5	1.6330	1.0570	3.9116	1.6304		3.3404	4.4534	4.7425
H6	2.2712	2.5759	1.0565	3.3404	3.3404		1.6330	1.6330
H7	3.3404	3.9116	1.0570	4.7425	4.4534	1.6330		1.6304
H8	3.3404	3.9116	1.0570	4.4534	4.7425	1.6330	1.6304

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

using model chemistry: MP2/STO-3G

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	101.179	H1	N2	H5	101.179
H1	H3	N6	61.550	H1	H3	H7	128.715
H1	H3	H8	128.715	N2	H1	H3	118.450
H4	N2	H5	100.930	N6	H3	H7	101.179
N6	H3	H8	101.179	H7	H3	H8	100.930

	hartrees
Energy at 0K	-111.021516
Energy at 298.15K	-111.027137
HF Energy	-110.912837
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.105877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3830	3339	8.43
2	A'	3772	3289	88.25
3	A'	3557	3101	16.42
4	A'	3515	3065	109.10
5	A'	2012	1754	0.31
6	A'	1973	1720	1.37
7	A'	1518	1324	52.09
8	A'	1459	1272	37.84
9	A'	442	385	73.79
10	A'	214	187	6.38
11	A'	195	170	55.95
12	A"	3827	3337	10.07
13	A"	3797	3311	30.60
14	A"	2030	1770	2.59
15	A"	1976	1723	2.07
16	A"	393	343	66.73
17	A"	182	158	37.24
18	A"	14	13	21.50

Atom	x (Å)	y (Å)	z (Å)
H1	0.163	0.673	0.000
N2	-0.030	1.688	0.000
N3	-0.030	-1.578	0.000
H4	0.406	2.108	0.835
H5	0.406	2.108	-0.835
H6	-1.059	-1.464	0.000
H7	0.252	-2.100	-0.848
H8	0.252	-2.100	0.848

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0336	2.2588	1.6779	1.6779	2.4620	2.9008	2.9008
N2	1.0336		3.2660	1.0315	1.0315	3.3166	3.8921	3.8921
N3	2.2588	3.2660		3.8038	3.8038	1.0356	1.0354	1.0354
H4	1.6779	1.0315	3.8038		1.6708	3.9504	4.5342	4.2100
H5	1.6779	1.0315	3.8038	1.6708		3.9504	4.2100	4.5342
H6	2.4620	3.3166	1.0356	3.9504	3.9504		1.6862	1.6862
H7	2.9008	3.8921	1.0354	4.5342	4.2100	1.6862		1.6970
H8	2.9008	3.8921	1.0354	4.2100	4.5342	1.6862	1.6970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	108.688	H1	N2	H5	108.688
H1	H3	N6	88.617	H1	H3	H7	118.624
H1	H3	H8	118.624	N2	H1	H3	164.368
H4	N2	H5	108.168	N6	H3	H7	109.024
N6	H3	H8	109.024	H7	H3	H8	110.072

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

using model chemistry: MP2/STO-3G

States and conformations

Conformer 1 ()

Conformer 2 ()

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