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/cc-pVDZ

	hartrees
Energy at 0K	-113.116430
Energy at 298.15K	-113.121947
HF Energy	-113.116430
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	40.501808

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3529	3423	0.00
2	A_g	3412	3309	0.00
3	A_g	1676	1626	0.00
4	A_g	1139	1105	0.00
5	A_g	461	447	0.00
6	A_g	162	157	0.00
7	A_u	3539	3433	0.63
8	A_u	1691	1640	15.59
9	A_u	252	244	84.68
10	A_u	117	114	27.57
11	B_g	3538	3432	0.00
12	B_g	1684	1633	0.00
13	B_g	163	158	0.00
14	B_u	3527	3422	19.57
15	B_u	3414	3311	33.32
16	B_u	1649	1599	6.76
17	B_u	1119	1085	246.13
18	B_u	89	86	282.58

Unscaled Zero Point Vibrational Energy (zpe) 15579.9 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 15112.5 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/cc-pVDZ

A	B	C
4.55964	0.19402	0.19049

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.672	0.766	0.000
N2	0.000	1.541	0.000
N3	0.000	-1.541	0.000
H4	0.249	2.114	0.811
H5	0.249	2.114	-0.811
H6	-0.672	-0.766	0.000
H7	-0.249	-2.114	-0.811
H8	-0.249	-2.114	0.811

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0258	2.4034	1.6290	1.6290	2.0388	3.1313	3.1313
N2	1.0258		3.0824	1.0241	1.0241	2.4034	3.7526	3.7526
N3	2.4034	3.0824		3.7526	3.7526	1.0258	1.0241	1.0241
H4	1.6290	1.0241	3.7526		1.6227	3.1313	4.5563	4.2576
H5	1.6290	1.0241	3.7526	1.6227		3.1313	4.2576	4.5563
H6	2.0388	2.4034	1.0258	3.1313	3.1313		1.6290	1.6290
H7	3.1313	3.7526	1.0241	4.5563	4.2576	1.6290		1.6227
H8	3.1313	3.7526	1.0241	4.2576	4.5563	1.6290	1.6227

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	105.249	H1	N2	H5	105.249
H1	H3	N6	57.185	H1	H3	H7	127.247
H1	H3	H8	127.247	N2	H1	H3	122.815
H4	N2	H5	104.796	N6	H3	H7	105.249
N6	H3	H8	105.249	H7	H3	H8	104.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	0.076
2	N	-0.215
3	N	-0.215
4	H	0.070
5	H	0.070
6	H	0.076
7	H	0.070
8	H	0.070

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	-16.015	3.893	0.000
y	3.893	-9.629	0.000
z	0.000	0.000	-12.521

Traceless
	x	y	z
x	-4.939	3.893	0.000
y	3.893	4.638	0.000
z	0.000	0.000	0.301

Polar
3z²-r²	0.602
x²-y²	-6.385
xy	3.893
xz	0.000
yz	0.000

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

	x	y	z
x	2.193	0.117	0.000
y	0.117	3.716	0.000
z	0.000	0.000	2.869

<r²> (average value of r²) Å²

<r²>	64.038
(<r²>)^1/2	8.002

Conformer 2 ()

Jump to S1C1

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-113.116199
Energy at 298.15K	-113.121448
HF Energy	-113.116199
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	39.616092

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3441	0.81
2	A'	3481	3377	37.06
3	A'	3429	3326	0.59
4	A'	3367	3266	105.38
5	A'	1678	1627	8.77
6	A'	1661	1611	8.68
7	A'	1175	1140	97.05
8	A'	1106	1073	89.84
9	A'	366	355	55.33
10	A'	151	146	4.39
11	A'	83	81	63.16
12	A"	3547	3441	0.40
13	A"	3514	3409	5.69
14	A"	1708	1657	4.60
15	A"	1668	1618	12.42
16	A"	297	288	44.16
17	A"	125	122	37.22
18	A"	36	35	20.31

Unscaled Zero Point Vibrational Energy (zpe) 15469.2 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 15005.1 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/cc-pVDZ

A	B	C
3.76379	0.17644	0.17495

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.168	0.683	0.000
N2	-0.028	1.680	0.000
N3	-0.028	-1.587	0.000
H4	0.361	2.120	0.824
H5	0.361	2.120	-0.824
H6	-1.030	-1.435	0.000
H7	0.269	-2.069	-0.840
H8	0.269	-2.069	0.840

Atom - Atom Distances (Å)

	H1	N2	N3	H4	H5	H6	H7	H8
H1		1.0169	2.2783	1.6675	1.6675	2.4327	2.8789	2.8789
N2	1.0169		3.2677	1.0113	1.0113	3.2723	3.8540	3.8540
N3	2.2783	3.2677		3.8172	3.8172	1.0135	1.0129	1.0129
H4	1.6675	1.0113	3.8172		1.6470	3.9048	4.5079	4.1898
H5	1.6675	1.0113	3.8172	1.6470		3.9048	4.1898	4.5079
H6	2.4327	3.2723	1.0135	3.9048	3.9048		1.6719	1.6719
H7	2.8789	3.8540	1.0129	4.5079	4.1898	1.6719		1.6800
H8	2.8789	3.8540	1.0129	4.1898	4.5079	1.6719	1.6800

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	110.603	H1	N2	H5	110.603
H1	H3	N6	86.279	H1	H3	H7	116.662
H1	H3	H8	116.662	N2	H1	H3	163.946
H4	N2	H5	109.043	N6	H3	H7	111.189
N6	H3	H8	111.189	H7	H3	H8	112.054

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	H	0.054
2	N	-0.232
3	N	-0.175
4	H	0.055
5	H	0.055
6	H	0.086
7	H	0.078
8	H	0.078

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

	x	y	z	Total
	1.082	-3.030	0.000	3.217
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.284	3.565	0.000
y	3.565	-11.973	0.000
z	0.000	0.000	-12.585

Traceless
	x	y	z
x	-2.005	3.565	0.000
y	3.565	1.461	0.000
z	0.000	0.000	0.544

Polar
3z²-r²	1.087
x²-y²	-2.311
xy	3.565
xz	0.000
yz	0.000

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

	x	y	z
x	2.501	0.138	0.000
y	0.138	3.266	0.000
z	0.000	0.000	2.905

<r²> (average value of r²) Å²

<r²>	69.175
(<r²>)^1/2	8.317

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

using model chemistry: B3LYP/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: B3LYP/cc-pVDZ

States and conformations

Conformer 1 ()

Conformer 2 ()

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