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

	hartrees
Energy at 0K	-112.856380
Energy at 298.15K
HF Energy	-112.411780
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.070892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3561	3427
2	A_g	3425	3296
3	A_g	1660	1597
4	A_g	1104	1063
5	A_g	425	409
6	A_g	146	140
7	A_u	3570	3436
8	A_u	1666	1603
9	A_u	210	202
10	A_u	58i	56i
11	B_g	3569	3436
12	B_g	1656	1594
13	B_g	22	21
14	B_u	3561	3428
15	B_u	3427	3299
16	B_u	1638	1577
17	B_u	1079	1038
18	B_u	92i	88i

Atom	x (Å)	y (Å)	z (Å)
H1	0.695	0.825	0.000
N2	0.000	1.578	0.000
N3	0.000	-1.578	0.000
H4	0.206	2.159	0.817
H5	0.206	2.159	-0.817
H6	-0.695	-0.825	0.000
H7	-0.206	-2.159	-0.817
H8	-0.206	-2.159	0.817

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0248	2.5008	1.6391	1.6391	2.1570	3.2222	3.2222
N2	1.0248		3.1553	1.0236	1.0236	2.5008	3.8305	3.8305
N3	2.5008	3.1553		3.8305	3.8305	1.0248	1.0236	1.0236
H4	1.6391	1.0236	3.8305		1.6334	3.2222	4.6353	4.3379
H5	1.6391	1.0236	3.8305	1.6334		3.2222	4.3379	4.6353
H6	2.1570	2.5008	1.0248	3.2222	3.2222		1.6391	1.6391
H7	3.2222	3.8305	1.0236	4.6353	4.3379	1.6391		1.6334
H8	3.2222	3.8305	1.0236	4.3379	4.6353	1.6391	1.6334

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

using model chemistry: CCSD(T)/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
	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	106.296	H1	N2	H5	106.296
H1	H3	N6	58.848	H1	H3	H7	126.996
H1	H3	H8	126.996	N2	H1	H3	121.152
H4	N2	H5	105.855	N6	H3	H7	106.296
N6	H3	H8	106.296	H7	H3	H8	105.855

	hartrees
Energy at 0K	-112.856755
Energy at 298.15K
HF Energy	-112.412237
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.388718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3567	3434
2	A'	3546	3413
3	A'	3433	3304
4	A'	3412	3284
5	A'	1655	1593
6	A'	1643	1582
7	A'	1103	1062
8	A'	1094	1053
9	A'	387	373
10	A'	148	143
11	A'	91	87
12	A"	3571	3437
13	A"	3567	3433
14	A"	1675	1612
15	A"	1652	1590
16	A"	242	233
17	A"	98	95
18	A"	31i	30i

Atom	x (Å)	y (Å)	z (Å)
H1	0.190	0.703	0.000
N2	-0.032	1.705	0.000
N3	-0.032	-1.578	0.000
H4	0.439	2.106	0.816
H5	0.439	2.106	-0.816
H6	-1.054	-1.519	0.000
H7	0.217	-2.142	-0.817
H8	0.217	-2.142	0.817

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0266	2.2921	1.6420	1.6420	2.5463	2.9605	2.9605
N2	1.0266		3.2838	1.0236	1.0236	3.3824	3.9415	3.9415
N3	2.2921	3.2838		3.8030	3.8030	1.0238	1.0234	1.0234
H4	1.6420	1.0236	3.8030		1.6312	4.0045	4.5568	4.2543
H5	1.6420	1.0236	3.8030	1.6312		4.0045	4.2543	4.5568
H6	2.5463	3.3824	1.0238	4.0045	4.0045		1.6344	1.6344
H7	2.9605	3.9415	1.0234	4.5568	4.2543	1.6344		1.6338
H8	2.9605	3.9415	1.0234	4.2543	4.5568	1.6344	1.6338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	106.427	H1	N2	H5	106.427
H1	H3	N6	92.216	H1	H3	H7	121.671
H1	H3	H8	121.671	N2	H1	H3	161.985
H4	N2	H5	105.647	N6	H3	H7	105.943
N6	H3	H8	105.943	H7	H3	H8	105.924

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

using model chemistry: CCSD(T)/aug-cc-pVDZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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