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 PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-112.964420
Energy at 298.15K	-112.970039
HF Energy	-112.964420
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.631116

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3438	3418	0.00
2	A_g	3315	3296	0.00
3	A_g	1632	1623	0.00
4	A_g	1126	1119	0.00
5	A_g	478	475	0.00
6	A_g	172	171	0.00
7	A_u	3463	3443	0.99
8	A_u	1647	1637	12.81
9	A_u	266	265	78.52
10	A_u	123	123	29.83
11	B_g	3463	3443	0.00
12	B_g	1640	1631	0.00
13	B_g	171	170	0.00
14	B_u	3437	3417	19.04
15	B_u	3319	3300	58.99
16	B_u	1600	1591	4.46
17	B_u	1105	1099	206.54
18	B_u	110	109	298.82

Unscaled Zero Point Vibrational Energy (zpe) 15252.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 15164.3 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 PBEPBEultrafine/cc-pVDZ

A	B	C
4.48955	0.20072	0.19702

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.676	0.729	0.000
N2	0.000	1.513	0.000
N3	0.000	-1.513	0.000
H4	0.273	2.087	0.813
H5	0.273	2.087	-0.813
H6	-0.676	-0.729	0.000
H7	-0.273	-2.087	-0.813
H8	-0.273	-2.087	0.813

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0353	2.3423	1.6335	1.6335	1.9894	3.0816	3.0816
N2	1.0353		3.0264	1.0321	1.0321	2.3423	3.7013	3.7013
N3	2.3423	3.0264		3.7013	3.7013	1.0353	1.0321	1.0321
H4	1.6335	1.0321	3.7013		1.6262	3.0816	4.5134	4.2103
H5	1.6335	1.0321	3.7013	1.6262		3.0816	4.2103	4.5134
H6	1.9894	2.3423	1.0353	3.0816	3.0816		1.6335	1.6335
H7	3.0816	3.7013	1.0321	4.5134	4.2103	1.6335		1.6262
H8	3.0816	3.7013	1.0321	4.2103	4.5134	1.6335	1.6262

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	104.390	H1	N2	H5	104.390
H1	H3	N6	57.575	H1	H3	H7	127.513
H1	H3	H8	127.513	N2	H1	H3	122.425
H4	N2	H5	103.963	N6	H3	H7	104.390
N6	H3	H8	104.390	H7	H3	H8	103.963

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	0.073
2	N	-0.218
3	N	-0.218
4	H	0.073
5	H	0.073
6	H	0.073
7	H	0.073
8	H	0.073

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	-16.070	3.931	0.000
y	3.931	-9.839	0.000
z	0.000	0.000	-12.640

Traceless
	x	y	z
x	-4.831	3.931	0.000
y	3.931	4.517	0.000
z	0.000	0.000	0.314

Polar
3z²-r²	0.628
x²-y²	-6.232
xy	3.931
xz	0.000
yz	0.000

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

	x	y	z
x	2.322	0.217	0.000
y	0.217	3.986	0.000
z	0.000	0.000	2.936

<r²> (average value of r²) Å²

<r²>	62.432
(<r²>)^1/2	7.901

Conformer 2 ()

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-112.964055
Energy at 298.15K	-112.969328
HF Energy	-112.964055
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.675241

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3472	3452	0.65
2	A'	3385	3365	31.10
3	A'	3347	3328	1.81
4	A'	3249	3230	151.77
5	A'	1634	1625	8.70
6	A'	1616	1607	7.36
7	A'	1168	1161	80.80
8	A'	1088	1082	65.42
9	A'	371	368	55.25
10	A'	163	162	2.82
11	A'	87	87	55.75
12	A"	3472	3452	0.32
13	A"	3432	3412	7.58
14	A"	1665	1656	3.01
15	A"	1622	1613	11.71
16	A"	311	309	40.92
17	A"	129	128	33.67
18	A"	24	24	22.04

Unscaled Zero Point Vibrational Energy (zpe) 15117.1 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 15029.4 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 PBEPBEultrafine/cc-pVDZ

A	B	C
3.68847	0.18144	0.18002

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.169	0.673	0.000
N2	-0.028	1.678	0.000
N3	-0.028	-1.585	0.000
H4	0.362	2.121	0.829
H5	0.362	2.121	-0.829
H6	-1.036	-1.429	0.000
H7	0.271	-2.069	-0.845
H8	0.271	-2.069	0.845

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0242	2.2668	1.6792	1.6792	2.4232	2.8713	2.8713
N2	1.0242		3.2632	1.0174	1.0174	3.2666	3.8530	3.8530
N3	2.2668	3.2632		3.8174	3.8174	1.0198	1.0190	1.0190
H4	1.6792	1.0174	3.8174		1.6573	3.9043	4.5128	4.1909
H5	1.6792	1.0174	3.8174	1.6573		3.9043	4.1909	4.5128
H6	2.4232	3.2666	1.0198	3.9043	3.9043		1.6829	1.6829
H7	2.8713	3.8530	1.0190	4.5128	4.1909	1.6829		1.6908
H8	2.8713	3.8530	1.0190	4.1909	4.5128	1.6829	1.6908

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	110.669	H1	N2	H5	110.669
H1	H3	N6	86.198	H1	H3	H7	116.588
H1	H3	H8	116.588	N2	H1	H3	163.892
H4	N2	H5	109.070	N6	H3	H7	111.262
N6	H3	H8	111.262	H7	H3	H8	112.127

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	0.049
2	N	-0.238
3	N	-0.175
4	H	0.056
5	H	0.056
6	H	0.089
7	H	0.081
8	H	0.081

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

	x	y	z	Total
	1.132	-3.215	0.000	3.408
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.259	3.487	0.000
y	3.487	-12.347	0.000
z	0.000	0.000	-12.723

Traceless
	x	y	z
x	-1.723	3.487	0.000
y	3.487	1.143	0.000
z	0.000	0.000	0.580

Polar
3z²-r²	1.160
x²-y²	-1.911
xy	3.487
xz	0.000
yz	0.000

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

	x	y	z
x	2.617	0.165	0.000
y	0.165	3.500	0.000
z	0.000	0.000	2.981

<r²> (average value of r²) Å²

<r²>	67.725
(<r²>)^1/2	8.230

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

using model chemistry: PBEPBEultrafine/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. 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: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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