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 B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-113.126791
Energy at 298.15K	-113.132182
HF Energy	-113.126791
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.381584

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3569	3445	0.00
2	A_g	3452	3331	0.00
3	A_g	1689	1630	0.00
4	A_g	1119	1080	0.00
5	A_g	454	438	0.00
6	A_g	150	145	0.00
7	A_u	3580	3455	0.51
8	A_u	1701	1641	22.82
9	A_u	239	231	81.98
10	A_u	109	105	26.65
11	B_g	3580	3455	0.00
12	B_g	1693	1633	0.00
13	B_g	149	144	0.00
14	B_u	3569	3444	27.30
15	B_u	3454	3333	23.51
16	B_u	1664	1606	12.90
17	B_u	1104	1066	289.14
18	B_u	67	65	255.40

Unscaled Zero Point Vibrational Energy (zpe) 15671.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15122.5 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 B3LYP/6-31G(2df,p)

A	B	C
4.60511	0.18829	0.18490

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.676	0.804	0.000
N2	0.000	1.566	0.000
N3	0.000	-1.566	0.000
H4	0.217	2.139	0.811
H5	0.217	2.139	-0.811
H6	-0.676	-0.804	0.000
H7	-0.217	-2.139	-0.811
H8	-0.217	-2.139	0.811

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0183	2.4641	1.6283	1.6283	2.1001	3.1807	3.1807
N2	1.0183		3.1317	1.0167	1.0167	2.4641	3.7991	3.7991
N3	2.4641	3.1317		3.7991	3.7991	1.0183	1.0167	1.0167
H4	1.6283	1.0167	3.7991		1.6220	3.1807	4.5962	4.3005
H5	1.6283	1.0167	3.7991	1.6220		3.1807	4.3005	4.5962
H6	2.1001	2.4641	1.0183	3.1807	3.1807		1.6283	1.6283
H7	3.1807	3.7991	1.0167	4.5962	4.3005	1.6283		1.6220
H8	3.1807	3.7991	1.0167	4.3005	4.5962	1.6283	1.6220

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	106.282	H1	N2	H5	106.282
H1	H3	N6	57.470	H1	H3	H7	126.937
H1	H3	H8	126.937	N2	H1	H3	122.530
H4	N2	H5	105.818	N6	H3	H7	106.282
N6	H3	H8	106.282	H7	H3	H8	105.818

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	H	0.258
2	N	-0.725
3	N	-0.725
4	H	0.234
5	H	0.234
6	H	0.258
7	H	0.234
8	H	0.234

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	-16.113	3.607	0.000
y	3.607	-9.556	0.000
z	0.000	0.000	-12.341

Traceless
	x	y	z
x	-5.164	3.607	0.000
y	3.607	4.671	0.000
z	0.000	0.000	0.493

Polar
3z²-r²	0.987
x²-y²	-6.557
xy	3.607
xz	0.000
yz	0.000

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

	x	y	z
x	2.278	0.029	0.000
y	0.029	3.775	0.000
z	0.000	0.000	3.006

<r²> (average value of r²) Å²

<r²>	65.570
(<r²>)^1/2	8.098

Conformer 2 ()

Jump to S1C1

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-113.126744
Energy at 298.15K	-113.131925
HF Energy	-113.126744
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.626838

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3589	3463	2.92
2	A'	3528	3404	40.73
3	A'	3470	3348	0.09
4	A'	3412	3292	102.51
5	A'	1688	1629	10.80
6	A'	1674	1615	12.74
7	A'	1148	1108	110.75
8	A'	1096	1058	112.70
9	A'	357	345	49.65
10	A'	145	140	10.56
11	A'	77	74	69.90
12	A"	3589	3463	2.12
13	A"	3564	3439	0.74
14	A"	1716	1656	8.06
15	A"	1680	1621	17.12
16	A"	279	270	45.27
17	A"	124	120	37.54
18	A"	34	32	16.99

Unscaled Zero Point Vibrational Energy (zpe) 15584.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15038.6 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 B3LYP/6-31G(2df,p)

A	B	C
3.86919	0.17330	0.17165

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.168	0.689	0.000
N2	-0.028	1.680	0.000
N3	-0.028	-1.589	0.000
H4	0.353	2.119	0.819
H5	0.353	2.119	-0.819
H6	-1.023	-1.437	0.000
H7	0.269	-2.066	-0.834
H8	0.269	-2.066	0.834

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0106	2.2859	1.6588	1.6588	2.4368	2.8799	2.8799
N2	1.0106		3.2691	1.0044	1.0044	3.2727	3.8493	3.8493
N3	2.2859	3.2691		3.8164	3.8164	1.0067	1.0060	1.0060
H4	1.6588	1.0044	3.8164		1.6385	3.9005	4.5006	4.1858
H5	1.6588	1.0044	3.8164	1.6385		3.9005	4.1858	4.5006
H6	2.4368	3.2727	1.0067	3.9005	3.9005		1.6618	1.6618
H7	2.8799	3.8493	1.0060	4.5006	4.1858	1.6618		1.6689
H8	2.8799	3.8493	1.0060	4.1858	4.5006	1.6618	1.6689

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	110.818	H1	N2	H5	110.818
H1	H3	N6	86.253	H1	H3	H7	116.556
H1	H3	H8	116.556	N2	H1	H3	163.947
H4	N2	H5	109.303	N6	H3	H7	111.308
N6	H3	H8	111.308	H7	H3	H8	112.084

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	H	0.261
2	N	-0.744
3	N	-0.693
4	H	0.219
5	H	0.219
6	H	0.250
7	H	0.244
8	H	0.244

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

	x	y	z	Total
	0.962	-2.694	0.000	2.861
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.493	3.520	0.000
y	3.520	-11.592	0.000
z	0.000	0.000	-12.384

Traceless
	x	y	z
x	-2.505	3.520	0.000
y	3.520	1.847	0.000
z	0.000	0.000	0.658

Polar
3z²-r²	1.316
x²-y²	-2.901
xy	3.520
xz	0.000
yz	0.000

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

	x	y	z
x	2.580	0.092	0.000
y	0.092	3.425	0.000
z	0.000	0.000	3.024

<r²> (average value of r²) Å²

<r²>	70.147
(<r²>)^1/2	8.375

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

using model chemistry: B3LYP/6-31G(2df,p)

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: B3LYP/6-31G(2df,p)

States and conformations

Conformer 1 ()

Conformer 2 ()

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