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 B2PLYP/6-31+G**

	hartrees
Energy at 0K	-113.010099
Energy at 298.15K
HF Energy	-112.884666
Nuclear repulsion energy	40.351767

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 B2PLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3650	3477	0.00
2	A_g	3502	3336	0.00
3	A_g	1699	1618	0.00
4	A_g	1085	1033	0.00
5	A_g	458	436	0.00
6	A_g	144	137	0.00
7	A_u	3665	3491	8.53
8	A_u	1715	1633	49.43
9	A_u	244	232	108.90
10	A_u	92	88	25.33
11	B_g	3665	3491	0.00
12	B_g	1699	1618	0.00
13	B_g	116	110	0.00
14	B_u	3651	3477	43.64
15	B_u	3506	3339	24.14
16	B_u	1680	1600	38.02
17	B_u	1051	1001	487.80
18	B_u	82i	78i	244.18

Unscaled Zero Point Vibrational Energy (zpe) 15769.6 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 15019.0 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 B2PLYP/6-31+G**

A	B	C
4.57538	0.18726	0.18376

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.689	0.824	0.000
N2	0.000	1.570	0.000
N3	0.000	-1.570	0.000
H4	0.156	2.147	0.818
H5	0.156	2.147	-0.818
H6	-0.689	-0.824	0.000
H7	-0.156	-2.147	-0.818
H8	-0.156	-2.147	0.818

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0157	2.4905	1.6449	1.6449	2.1476	3.1954	3.1954
N2	1.0157		3.1395	1.0137	1.0137	2.4905	3.8093	3.8093
N3	2.4905	3.1395		3.8093	3.8093	1.0157	1.0137	1.0137
H4	1.6449	1.0137	3.8093		1.6367	3.1954	4.6065	4.3059
H5	1.6449	1.0137	3.8093	1.6367		3.1954	4.3059	4.6065
H6	2.1476	2.4905	1.0157	3.1954	3.1954		1.6449	1.6449
H7	3.1954	3.8093	1.0137	4.6065	4.3059	1.6449		1.6367
H8	3.1954	3.8093	1.0137	4.3059	4.6065	1.6449	1.6367

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	108.296	H1	N2	H5	108.296
H1	H3	N6	58.781	H1	H3	H7	126.165
H1	H3	H8	126.165	N2	H1	H3	121.219
H4	N2	H5	107.659	N6	H3	H7	108.296
N6	H3	H8	108.296	H7	H3	H8	107.659

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	H	0.329
2	N	-0.910
3	N	-0.910
4	H	0.290
5	H	0.290
6	H	0.329
7	H	0.290
8	H	0.290

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	-17.977	3.280	0.000
y	3.280	-9.847	0.000
z	0.000	0.000	-12.694

Traceless
	x	y	z
x	-6.706	3.280	0.000
y	3.280	5.488	0.000
z	0.000	0.000	1.218

Polar
3z²-r²	2.437
x²-y²	-8.129
xy	3.280
xz	0.000
yz	0.000

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

	x	y	z
x	3.412	0.287	0.000
y	0.287	3.784	0.000
z	0.000	0.000	2.949

<r²> (average value of r²) Å²

<r²>	66.459
(<r²>)^1/2	8.152

Conformer 2 ()

Jump to S1C1

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-113.010679
Energy at 298.15K
HF Energy	-112.885223
Nuclear repulsion energy	39.847296

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 B2PLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3661	3487	8.65
2	A'	3624	3451	73.02
3	A'	3516	3348	2.15
4	A'	3473	3307	103.49
5	A'	1694	1614	23.92
6	A'	1685	1605	21.37
7	A'	1082	1030	173.01
8	A'	1074	1023	253.40
9	A'	427	407	71.01
10	A'	157	150	28.04
11	A'	125	119	64.62
12	A"	3664	3490	1.43
13	A"	3661	3487	7.03
14	A"	1731	1649	24.18
15	A"	1691	1610	26.93
16	A"	295	281	62.32
17	A"	140	134	36.01
18	A"	16i	15i	20.85

Unscaled Zero Point Vibrational Energy (zpe) 15842.1 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 15088.0 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 B2PLYP/6-31+G**

A	B	C
3.90051	0.17734	0.17536

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.170	0.689	0.000
N2	-0.026	1.680	0.000
N3	-0.026	-1.592	0.000
H4	0.327	2.132	0.826
H5	0.327	2.132	-0.826
H6	-1.022	-1.442	0.000
H7	0.279	-2.064	-0.835
H8	0.279	-2.064	0.835

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0105	2.2898	1.6695	1.6695	2.4414	2.8789	2.8789
N2	1.0105		3.2728	1.0050	1.0050	3.2772	3.8484	3.8484
N3	2.2898	3.2728		3.8307	3.8307	1.0073	1.0064	1.0064
H4	1.6695	1.0050	3.8307		1.6515	3.9076	4.5125	4.1957
H5	1.6695	1.0050	3.8307	1.6515		3.9076	4.1957	4.5125
H6	2.4414	3.2772	1.0073	3.9076	3.9076		1.6662	1.6662
H7	2.8789	3.8484	1.0064	4.5125	4.1957	1.6662		1.6705
H8	2.8789	3.8484	1.0064	4.1957	4.5125	1.6662	1.6705

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	111.858	H1	N2	H5	111.858
H1	H3	N6	86.302	H1	H3	H7	116.160
H1	H3	H8	116.160	N2	H1	H3	163.925
H4	N2	H5	110.508	N6	H3	H7	111.681
N6	H3	H8	111.681	H7	H3	H8	112.193

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	H	0.363
2	N	-0.900
3	N	-0.932
4	H	0.279
5	H	0.279
6	H	0.312
7	H	0.299
8	H	0.299

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

	x	y	z	Total
	1.144	-2.491	0.000	2.741
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-16.101	3.688	0.000
y	3.688	-12.284	0.000
z	0.000	0.000	-12.743

Traceless
	x	y	z
x	-3.588	3.688	0.000
y	3.688	2.138	0.000
z	0.000	0.000	1.450

Polar
3z²-r²	2.899
x²-y²	-3.817
xy	3.688
xz	0.000
yz	0.000

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

	x	y	z
x	3.340	0.051	0.000
y	0.051	3.976	0.000
z	0.000	0.000	2.996

<r²> (average value of r²) Å²

<r²>	69.527
(<r²>)^1/2	8.338

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

using model chemistry: B2PLYP/6-31+G**

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: B2PLYP/6-31+G**

States and conformations

Conformer 1 ()

Conformer 2 ()

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