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

	hartrees
Energy at 0K	-112.769001
Energy at 298.15K	-112.774551
HF Energy	-112.406260
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.628495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3675	3493	0.00
2	A_g	3527	3352	0.00
3	A_g	1777	1689	0.00
4	A_g	1203	1143	0.00
5	A_g	507	482	0.00
6	A_g	151	143	0.00
7	A_u	3687	3503	0.77
8	A_u	1797	1708	56.02
9	A_u	263	250	116.63
10	A_u	105	100	27.60
11	B_g	3686	3503	0.00
12	B_g	1781	1693	0.00
13	B_g	139	132	0.00
14	B_u	3674	3492	22.98
15	B_u	3532	3356	12.97
16	B_u	1752	1665	39.31
17	B_u	1174	1115	475.04
18	B_u	117	111	296.69

Atom	x (Å)	y (Å)	z (Å)
H1	0.640	0.769	0.000
N2	0.000	1.548	0.000
N3	0.000	-1.548	0.000
H4	0.158	2.110	0.818
H5	0.158	2.110	-0.818
H6	-0.640	-0.769	0.000
H7	-0.158	-2.110	-0.818
H8	-0.158	-2.110	0.818

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0077	2.4034	1.6425	1.6425	2.0004	3.0973	3.0973
N2	1.0077		3.0955	1.0048	1.0048	2.4034	3.7512	3.7512
N3	2.4034	3.0955		3.7512	3.7512	1.0077	1.0048	1.0048
H4	1.6425	1.0048	3.7512		1.6352	3.0973	4.5366	4.2316
H5	1.6425	1.0048	3.7512	1.6352		3.0973	4.2316	4.5366
H6	2.0004	2.4034	1.0077	3.0973	3.0973		1.6425	1.6425
H7	3.0973	3.7512	1.0048	4.5366	4.2316	1.6425		1.6352
H8	3.0973	3.7512	1.0048	4.2316	4.5366	1.6425	1.6352

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

using model chemistry: MP2/6-311G*

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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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	109.404	H1	N2	H5	109.404
H1	H3	N6	54.829	H1	H3	H7	125.540
H1	H3	H8	125.540	N2	H1	H3	125.171
H4	N2	H5	108.918	N6	H3	H7	109.404
N6	H3	H8	109.404	H7	H3	H8	108.918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3675	3492	4.71
2	A'	3673	3491	18.30
3	A'	3531	3356	12.82
4	A'	3527	3352	0.21
5	A'	1777	1688	0.00
6	A'	1752	1665	39.31
7	A'	1203	1143	0.78
8	A'	1174	1116	474.34
9	A'	508	483	0.01
10	A'	151	144	0.01
11	A'	119	113	296.79
12	A"	3687	3504	0.46
13	A"	3685	3502	0.31
14	A"	1797	1708	55.98
15	A"	1781	1693	0.00
16	A"	265	252	116.51
17	A"	140	133	0.06
18	A"	108	103	27.55

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	0.690	0.000
N2	-0.027	1.676	0.000
N3	-0.027	-1.585	0.000
H4	0.349	2.114	0.818
H5	0.349	2.114	-0.818
H6	-1.019	-1.431	0.000
H7	0.266	-2.062	-0.832
H8	0.266	-2.062	0.832

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0058	2.2829	1.6522	1.6522	2.4302	2.8763	2.8763
N2	1.0058		3.2611	1.0009	1.0009	3.2613	3.8409	3.8409
N3	2.2829	3.2611		3.8067	3.8067	1.0037	1.0029	1.0029
H4	1.6522	1.0009	3.8067		1.6355	3.8863	4.4907	4.1767
H5	1.6522	1.0009	3.8067	1.6355		3.8863	4.1767	4.4907
H6	2.4302	3.2613	1.0037	3.8863	3.8863		1.6561	1.6561
H7	2.8763	3.8409	1.0029	4.4907	4.1767	1.6561		1.6636
H8	2.8763	3.8409	1.0029	4.1767	4.4907	1.6561	1.6636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	110.840	H1	N2	H5	110.840
H1	H3	N6	86.077	H1	H3	H7	116.675
H1	H3	H8	116.675	N2	H1	H3	163.864
H4	N2	H5	109.581	N6	H3	H7	111.248
N6	H3	H8	111.248	H7	H3	H8	112.078

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

using model chemistry: MP2/6-311G*

States and conformations

Conformer 1 ()

Conformer 2 ()

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