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/TZVP

	hartrees
Energy at 0K	-113.018432
Energy at 298.15K
HF Energy	-113.018432
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.414750

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3497	3457	0.00
2	A_g	3366	3327	0.00
3	A_g	1632	1613	0.00
4	A_g	1042	1030	0.00
5	A_g	471	465	0.00
6	A_g	147	146	0.00
7	A_u	3525	3484	1.39
8	A_u	1648	1629	34.77
9	A_u	248	245	102.93
10	A_u	107	106	24.10
11	B_g	3524	3484	0.00
12	B_g	1632	1614	0.00
13	B_g	135	134	0.00
14	B_u	3497	3457	31.99
15	B_u	3371	3332	40.83
16	B_u	1608	1590	24.77
17	B_u	1014	1002	380.58
18	B_u	68i	67i	271.50

Unscaled Zero Point Vibrational Energy (zpe) 15196.8 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 15023.6 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/TZVP

A	B	C
4.53216	0.19219	0.18851

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.687	0.788	0.000
N2	0.000	1.548	0.000
N3	0.000	-1.548	0.000
H4	0.183	2.128	0.821
H5	0.183	2.128	-0.821
H6	-0.687	-0.788	0.000
H7	-0.183	-2.128	-0.821
H8	-0.183	-2.128	0.821

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0246	2.4346	1.6502	1.6502	2.0897	3.1510	3.1510
N2	1.0246		3.0964	1.0214	1.0214	2.4346	3.7708	3.7708
N3	2.4346	3.0964		3.7708	3.7708	1.0246	1.0214	1.0214
H4	1.6502	1.0214	3.7708		1.6419	3.1510	4.5758	4.2710
H5	1.6502	1.0214	3.7708	1.6419		3.1510	4.2710	4.5758
H6	2.0897	2.4346	1.0246	3.1510	3.1510		1.6502	1.6502
H7	3.1510	3.7708	1.0214	4.5758	4.2710	1.6502		1.6419
H8	3.1510	3.7708	1.0214	4.2710	4.5758	1.6502	1.6419

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	107.517	H1	N2	H5	107.517
H1	H3	N6	58.452	H1	H3	H7	126.502
H1	H3	H8	126.502	N2	H1	H3	121.548
H4	N2	H5	106.978	N6	H3	H7	107.517
N6	H3	H8	107.517	H7	H3	H8	106.978

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.224
2	N	-0.624
3	N	-0.624
4	H	0.200
5	H	0.200
6	H	0.224
7	H	0.200
8	H	0.200

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	-17.412	3.489	0.000
y	3.489	-9.650	0.000
z	0.000	0.000	-12.631

Traceless
	x	y	z
x	-6.271	3.489	0.000
y	3.489	5.372	0.000
z	0.000	0.000	0.900

Polar
3z²-r²	1.799
x²-y²	-7.762
xy	3.489
xz	0.000
yz	0.000

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

	x	y	z
x	2.962	0.220	0.000
y	0.220	4.174	0.000
z	0.000	0.000	3.181

<r²> (average value of r²) Å²

<r²>	64.941
(<r²>)^1/2	8.059

Conformer 2 ()

Jump to S1C1

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-113.018821
Energy at 298.15K	-113.024159
HF Energy	-113.018821
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.837795

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3522	3482	3.80
2	A'	3459	3420	33.33
3	A'	3392	3354	0.85
4	A'	3301	3263	169.07
5	A'	1628	1609	20.29
6	A'	1618	1600	15.16
7	A'	1053	1041	166.65
8	A'	1027	1016	150.17
9	A'	411	407	68.32
10	A'	161	159	10.46
11	A'	99	97	73.79
12	A"	3523	3483	2.69
13	A"	3515	3475	0.33
14	A"	1665	1646	16.70
15	A"	1626	1608	23.29
16	A"	314	310	54.77
17	A"	149	148	31.33
18	A"	20	20	24.68

Unscaled Zero Point Vibrational Energy (zpe) 15242.8 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 15069.0 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 PBEPBEultrafine/TZVP

A	B	C
3.80961	0.18086	0.17895

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.170	0.680	0.000
N2	-0.026	1.679	0.000
N3	-0.026	-1.591	0.000
H4	0.330	2.133	0.831
H5	0.330	2.133	-0.831
H6	-1.027	-1.433	0.000
H7	0.282	-2.063	-0.842
H8	0.282	-2.063	0.842

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0186	2.2795	1.6817	1.6817	2.4282	2.8709	2.8709
N2	1.0186		3.2704	1.0114	1.0114	3.2688	3.8477	3.8477
N3	2.2795	3.2704		3.8326	3.8326	1.0137	1.0128	1.0128
H4	1.6817	1.0114	3.8326		1.6612	3.9047	4.5172	4.1962
H5	1.6817	1.0114	3.8326	1.6612		3.9047	4.1962	4.5172
H6	2.4282	3.2688	1.0137	3.9047	3.9047		1.6790	1.6790
H7	2.8709	3.8477	1.0128	4.5172	4.1962	1.6790		1.6838
H8	2.8709	3.8477	1.0128	4.1962	4.5172	1.6790	1.6838

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	111.873	H1	N2	H5	111.873
H1	H3	N6	85.938	H1	H3	H7	115.947
H1	H3	H8	115.947	N2	H1	H3	163.923
H4	N2	H5	110.415	N6	H3	H7	111.898
N6	H3	H8	111.898	H7	H3	H8	112.462

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.225
2	N	-0.613
3	N	-0.624
4	H	0.184
5	H	0.184
6	H	0.221
7	H	0.211
8	H	0.211

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

	x	y	z	Total
	1.182	-2.777	0.000	3.018
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-15.435	3.693	0.000
y	3.693	-12.265	0.000
z	0.000	0.000	-12.671

Traceless
	x	y	z
x	-2.967	3.693	0.000
y	3.693	1.788	0.000
z	0.000	0.000	1.180

Polar
3z²-r²	2.359
x²-y²	-3.170
xy	3.693
xz	0.000
yz	0.000

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

	x	y	z
x	3.006	0.127	0.000
y	0.127	3.997	0.000
z	0.000	0.000	3.208

<r²> (average value of r²) Å²

<r²>	68.267
(<r²>)^1/2	8.262

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/TZVP

States and conformations

Conformer 1 ()

Conformer 2 ()

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