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

	hartrees
Energy at 0K	-112.715938
Energy at 298.15K	-112.721451
HF Energy	-112.372413
Counterpoise corrected energy	-56.183789
CP Energy at 298.15K	-56.189050
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.370772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3646	3438	0.00
2	A_g	3492	3293	0.00
3	A_g	1762	1662	0.00
4	A_g	1205	1136	0.00
5	A_g	494	466	0.00
6	A_g	154	145	0.00
7	A_u	3655	3447	1.55
8	A_u	1778	1677	38.45
9	A_u	263	248	132.33
10	A_u	105	99	31.93
11	B_g	3655	3446	0.00
12	B_g	1764	1663	0.00
13	B_g	141	133	0.00
14	B_u	3646	3438	30.20
15	B_u	3497	3297	14.70
16	B_u	1737	1638	23.79
17	B_u	1176	1109	405.67
18	B_u	103	97	321.79

Atom	x (Å)	y (Å)	z (Å)
H1	0.639	0.770	0.000
N2	0.000	1.557	0.000
N3	0.000	-1.557	0.000
H4	0.169	2.122	0.820
H5	0.169	2.122	-0.820
H6	-0.639	-0.770	0.000
H7	-0.169	-2.122	-0.820
H8	-0.169	-2.122	0.820

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0136	2.4131	1.6492	1.6492	2.0021	3.1127	3.1127
N2	1.0136		3.1132	1.0101	1.0101	2.4131	3.7724	3.7724
N3	2.4131	3.1132		3.7724	3.7724	1.0136	1.0101	1.0101
H4	1.6492	1.0101	3.7724		1.6399	3.1127	4.5617	4.2568
H5	1.6492	1.0101	3.7724	1.6399		3.1127	4.2568	4.5617
H6	2.0021	2.4131	1.0136	3.1127	3.1127		1.6492	1.6492
H7	3.1127	3.7724	1.0101	4.5617	4.2568	1.6492		1.6399
H8	3.1127	3.7724	1.0101	4.2568	4.5617	1.6492	1.6399

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

using model chemistry: MP2/6-31G*

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	109.167	H1	N2	H5	109.167
H1	H3	N6	54.480	H1	H3	H7	125.720
H1	H3	H8	125.720	N2	H1	H3	125.520
H4	N2	H5	108.538	N6	H3	H7	109.167
N6	H3	H8	109.167	H7	H3	H8	108.538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3646	3438	23.56
2	A'	3646	3438	6.69
3	A'	3497	3297	14.75
4	A'	3492	3293	0.00
5	A'	1762	1662	0.00
6	A'	1737	1638	23.78
7	A'	1205	1136	0.00
8	A'	1176	1109	405.64
9	A'	495	467	0.00
10	A'	154	145	0.00
11	A'	104	98	321.89
12	A"	3655	3447	1.53
13	A"	3655	3446	0.01
14	A"	1778	1677	38.45
15	A"	1764	1663	0.00
16	A"	263	248	132.31
17	A"	142	134	0.00
18	A"	106	100	31.94

Atom	x (Å)	y (Å)	z (Å)
H1	0.167	0.691	0.000
N2	-0.028	1.684	0.000
N3	-0.028	-1.591	0.000
H4	0.360	2.120	0.820
H5	0.360	2.120	-0.820
H6	-1.025	-1.440	0.000
H7	0.265	-2.074	-0.835
H8	0.265	-2.074	0.835

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0117	2.2904	1.6581	1.6581	2.4420	2.8900	2.8900
N2	1.0117		3.2749	1.0060	1.0060	3.2795	3.8606	3.8606
N3	2.2904	3.2749		3.8197	3.8197	1.0086	1.0080	1.0080
H4	1.6581	1.0060	3.8197		1.6391	3.9068	4.5090	4.1945
H5	1.6581	1.0060	3.8197	1.6391		3.9068	4.1945	4.5090
H6	2.4420	3.2795	1.0086	3.9068	3.9068		1.6621	1.6621
H7	2.8900	3.8606	1.0080	4.5090	4.1945	1.6621		1.6701
H8	2.8900	3.8606	1.0080	4.1945	4.5090	1.6621	1.6701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	110.529	H1	N2	H5	110.529
H1	H3	N6	86.278	H1	H3	H7	116.916
H1	H3	H8	116.916	N2	H1	H3	164.045
H4	N2	H5	109.104	N6	H3	H7	111.011
N6	H3	H8	111.011	H7	H3	H8	111.873

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

using model chemistry: MP2/6-31G*

States and conformations

Conformer 1 ()

Conformer 2 ()

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