CCCBDB calculation results Page

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

Conformer 1 ()

Jump to S1C2

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-112.436961
Energy at 298.15K
HF Energy	-112.436961
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.678148

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3814	3465	0.00
2	A_g	3685	3348	0.00
3	A_g	1801	1636	0.00
4	A_g	1136	1032	0.00
5	A_g	404	367	0.00
6	A_g	105	95	0.00
7	A_u	3818	3469	5.77
8	A_u	1812	1646	46.49
9	A_u	211	191	121.79
10	A_u	78	71	20.27
11	B_g	3818	3469	0.00
12	B_g	1799	1634	0.00
13	B_g	97	88	0.00
14	B_u	3814	3465	28.54
15	B_u	3687	3350	5.97
16	B_u	1787	1624	39.22
17	B_u	1113	1012	484.16
18	B_u	65i	59i	225.53

Unscaled Zero Point Vibrational Energy (zpe) 16455.9 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 14951.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/TZVP

A	B	C
4.71993	0.16553	0.16279

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.671	0.935	0.000
N2	0.000	1.677	0.000
N3	0.000	-1.677	0.000
H4	0.153	2.243	0.809
H5	0.153	2.243	-0.809
H6	-0.671	-0.935	0.000
H7	-0.153	-2.243	-0.809
H8	-0.153	-2.243	0.809

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0003	2.6972	1.6230	1.6230	2.3016	3.3816	3.3816
N2	1.0003		3.3546	0.9993	0.9993	2.6972	4.0061	4.0061
N3	2.6972	3.3546		4.0061	4.0061	1.0003	0.9993	0.9993
H4	1.6230	0.9993	4.0061		1.6187	3.3816	4.7793	4.4969
H5	1.6230	0.9993	4.0061	1.6187		3.3816	4.4969	4.7793
H6	2.3016	2.6972	1.0003	3.3816	3.3816		1.6230	1.6230
H7	3.3816	4.0061	0.9993	4.7793	4.4969	1.6230		1.6187
H8	3.3816	4.0061	0.9993	4.4969	4.7793	1.6230	1.6187

picture of Ammonia Dimer state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	108.514	H1	N2	H5	108.514
H1	H3	N6	56.501	H1	H3	H7	125.912
H1	H3	H8	125.912	N2	H1	H3	123.499
H4	N2	H5	108.170	N6	H3	H7	108.514
N6	H3	H8	108.514	H7	H3	H8	108.170

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	H	0.219
2	N	-0.608
3	N	-0.608
4	H	0.194
5	H	0.194
6	H	0.219
7	H	0.194
8	H	0.194

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.982	3.740	0.000
y	3.740	-8.865	0.000
z	0.000	0.000	-12.187

Traceless
	x	y	z
x	-6.457	3.740	0.000
y	3.740	5.720	0.000
z	0.000	0.000	0.737

Polar
3z²-r²	1.474
x²-y²	-8.118
xy	3.740
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	2.498	-0.007	0.000
y	-0.007	3.264	0.000
z	0.000	0.000	2.863

<r²> (average value of r²) Å²

<r²>	72.797
(<r²>)^1/2	8.532

Conformer 2 ()

Jump to S1C1

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-112.437173
Energy at 298.15K	-112.442284
HF Energy	-112.437173
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.355187

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3816	3467	7.00
2	A'	3800	3452	41.60
3	A'	3689	3352	0.15
4	A'	3675	3339	29.69
5	A'	1798	1634	17.14
6	A'	1791	1627	27.24
7	A'	1135	1032	193.39
8	A'	1125	1022	258.80
9	A'	367	333	55.68
10	A'	115	104	16.87
11	A'	72	65	95.86
12	A"	3818	3469	5.23
13	A"	3814	3466	0.64
14	A"	1822	1655	27.73
15	A"	1796	1632	21.14
16	A"	250	227	76.23
17	A"	116	105	37.41
18	A"	43	39	16.88

Unscaled Zero Point Vibrational Energy (zpe) 16519.8 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 15009.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/TZVP

A	B	C
4.09426	0.15978	0.15805

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.168	0.712	0.000
N2	-0.025	1.688	0.000
N3	-0.025	-1.600	0.000
H4	0.325	2.131	0.814
H5	0.325	2.131	-0.814
H6	-1.007	-1.455	0.000
H7	0.272	-2.069	-0.822
H8	0.272	-2.069	0.822

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		0.9955	2.3199	1.6432	1.6432	2.4649	2.9013	2.9013
N2	0.9955		3.2884	0.9902	0.9902	3.2929	3.8573	3.8573
N3	2.3199	3.2884		3.8345	3.8345	0.9929	0.9920	0.9920
H4	1.6432	0.9902	3.8345		1.6272	3.9107	4.5071	4.1996
H5	1.6432	0.9902	3.8345	1.6272		3.9107	4.1996	4.5071
H6	2.4649	3.2929	0.9929	3.9107	3.9107		1.6399	1.6399
H7	2.9013	3.8573	0.9920	4.5071	4.1996	1.6399		1.6448
H8	2.9013	3.8573	0.9920	4.1996	4.5071	1.6399	1.6448

picture of Ammonia Dimer state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N2	H4	111.687	H1	N2	H5	111.687
H1	H3	N6	86.366	H1	H3	H7	116.465
H1	H3	H8	116.465	N2	H1	H3	164.015
H4	N2	H5	110.497	N6	H3	H7	111.427
N6	H3	H8	111.427	H7	H3	H8	112.002

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	H	0.230
2	N	-0.605
3	N	-0.606
4	H	0.185
5	H	0.185
6	H	0.210
7	H	0.201
8	H	0.201

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.956	-2.206	0.000	2.404
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.459	3.824	0.000
y	3.824	-10.794	0.000
z	0.000	0.000	-12.205

Traceless
	x	y	z
x	-3.960	3.824	0.000
y	3.824	3.038	0.000
z	0.000	0.000	0.922

Polar
3z²-r²	1.844
x²-y²	-4.665
xy	3.824
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	2.609	0.029	0.000
y	0.029	3.164	0.000
z	0.000	0.000	2.876

<r²> (average value of r²) Å²

<r²>	75.014
(<r²>)^1/2	8.661

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

using model chemistry: HF/TZVP

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. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/TZVP

States and conformations

Conformer 1 ()

Conformer 2 ()

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