CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at CCD/cc-pVTZ

	hartrees
Energy at 0K	-354.277880
Energy at 298.15K
HF Energy	-352.594272
Nuclear repulsion energy	445.926717

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 CCD/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at CCD/cc-pVTZ

A	B	C
0.31285	0.01162	0.01142

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

Geometric Data calculated at CCD/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.360
C2	0.000	1.274	-0.480
C3	0.000	-1.274	-0.480
C4	0.000	2.548	0.359
C5	0.000	-2.548	0.359
C6	0.000	3.823	-0.480
C7	0.000	-3.823	-0.480
C8	0.000	5.089	0.372
C9	0.000	-5.089	0.372
H10	0.875	0.000	1.016
H11	-0.875	0.000	1.016
H12	0.875	1.274	-1.137
H13	-0.875	1.274	-1.137
H14	-0.875	-1.274	-1.137
H15	0.875	-1.274	-1.137
H16	0.875	2.549	1.016
H17	-0.875	2.549	1.016
H18	-0.875	-2.549	1.016
H19	0.875	-2.549	1.016
H20	-0.875	3.821	-1.135
H21	0.875	3.821	-1.135
H22	0.875	-3.821	-1.135
H23	-0.875	-3.821	-1.135
H24	0.000	5.987	-0.245
H25	-0.881	5.125	1.015
H26	0.881	5.125	1.015
H27	0.000	-5.987	-0.245
H28	0.881	-5.125	1.015
H29	-0.881	-5.125	1.015

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27	H28	H29
C1		1.5258	1.5258	2.5479	2.5479	3.9136	3.9136	5.0887	5.0887	1.0943	1.0943	2.1514	2.1514	2.1514	2.1514	2.7737	2.7737	2.7737	2.7737	4.1950	4.1950	4.1950	4.1950	6.0176	5.2411	5.2411	6.0176	5.2411	5.2411
C2	1.5258		2.5481	1.5257	3.9131	2.5485	5.0966	3.9087	6.4195	2.1514	2.1514	1.0943	1.0943	2.7731	2.7731	2.1518	2.1518	4.1974	4.1974	2.7714	2.7714	5.2108	5.2108	4.7190	4.2238	4.2238	7.2650	6.6300	6.6300
C3	1.5258	2.5481		3.9131	1.5257	5.0966	2.5485	6.4195	3.9087	2.1514	2.1514	2.7731	2.7731	1.0943	1.0943	4.1974	4.1974	2.1518	2.1518	5.2108	5.2108	2.7714	2.7714	7.2650	6.6300	6.6300	4.7190	4.2238	4.2238
C4	2.5479	1.5257	3.9131		5.0959	1.5260	6.4255	2.5408	7.6366	2.7730	2.7730	2.1513	2.1513	4.1967	4.1967	1.0944	1.0944	5.2128	5.2128	2.1492	2.1492	6.6000	6.6000	3.4919	2.8011	2.8011	8.5565	7.7509	7.7509
C5	2.5479	3.9131	1.5257	5.0959		6.4255	1.5260	7.6366	2.5408	2.7730	2.7730	4.1967	4.1967	2.1513	2.1513	5.2128	5.2128	1.0944	1.0944	6.6000	6.6000	2.1492	2.1492	8.5565	7.7509	7.7509	3.4919	2.8011	2.8011
C6	3.9136	2.5485	5.0966	1.5260	6.4255		7.6451	1.5259	8.9519	4.1971	4.1971	2.7737	2.7737	5.2128	5.2128	2.1510	2.1510	6.6028	6.6028	1.0931	1.0931	7.7212	7.7212	2.1773	2.1694	2.1694	9.8125	9.1141	9.1141
C7	3.9136	5.0966	2.5485	6.4255	1.5260	7.6451		8.9519	1.5259	4.1971	4.1971	5.2128	5.2128	2.7737	2.7737	6.6028	6.6028	2.1510	2.1510	7.7212	7.7212	1.0931	1.0931	9.8125	9.1141	9.1141	2.1773	2.1694	2.1694
C8	5.0887	3.9087	6.4195	2.5408	7.6366	1.5259	8.9519		10.1774	5.2035	5.2035	4.1946	4.1946	6.5975	6.5975	2.7628	2.7628	7.7143	7.7143	2.1550	2.1550	9.0784	9.0784	1.0900	1.0912	1.0912	11.0930	10.2716	10.2716
C9	5.0887	6.4195	3.9087	7.6366	2.5408	8.9519	1.5259	10.1774		5.2035	5.2035	6.5975	6.5975	4.1946	4.1946	7.7143	7.7143	2.7628	2.7628	9.0784	9.0784	2.1550	2.1550	11.0930	10.2716	10.2716	1.0900	1.0912	1.0912
H10	1.0943	2.1514	2.1514	2.7730	2.7730	4.1971	4.1971	5.2035	5.2035		1.7507	2.5017	3.0535	3.0535	2.5017	2.5486	3.0920	3.0920	2.5486	4.7213	4.3849	4.3849	4.7213	6.1809	5.4173	5.1248	6.1809	5.1248	5.4173
H11	1.0943	2.1514	2.1514	2.7730	2.7730	4.1971	4.1971	5.2035	5.2035	1.7507		3.0535	2.5017	2.5017	3.0535	3.0920	2.5486	2.5486	3.0920	4.3849	4.7213	4.7213	4.3849	6.1809	5.1248	5.4173	6.1809	5.4173	5.1248
H12	2.1514	1.0943	2.7731	2.1513	4.1967	2.7737	5.2128	4.1946	6.5975	2.5017	3.0535		1.7508	3.0915	2.5479	2.5022	3.0538	4.7237	4.3873	3.0903	2.5469	5.0948	5.3871	4.8760	4.7481	4.4115	7.3679	6.7510	6.9757
H13	2.1514	1.0943	2.7731	2.1513	4.1967	2.7737	5.2128	4.1946	6.5975	3.0535	2.5017	1.7508		2.5479	3.0915	3.0538	2.5022	4.3873	4.7237	2.5469	3.0903	5.3871	5.0948	4.8760	4.4115	4.7481	7.3679	6.9757	6.7510
H14	2.1514	2.7731	1.0943	4.1967	2.1513	5.2128	2.7737	6.5975	4.1946	3.0535	2.5017	3.0915	2.5479		1.7508	4.7237	4.3873	2.5022	3.0538	5.0948	5.3871	3.0903	2.5469	7.3679	6.7510	6.9757	4.8760	4.7481	4.4115
H15	2.1514	2.7731	1.0943	4.1967	2.1513	5.2128	2.7737	6.5975	4.1946	2.5017	3.0535	2.5479	3.0915	1.7508		4.3873	4.7237	3.0538	2.5022	5.3871	5.0948	2.5469	3.0903	7.3679	6.9757	6.7510	4.8760	4.4115	4.7481
H16	2.7737	2.1518	4.1974	1.0944	5.2128	2.1510	6.6028	2.7628	7.7143	2.5486	3.0920	2.5022	3.0538	4.7237	4.3873		1.7507	5.3896	5.0973	3.0513	2.4995	6.7231	6.9471	3.7657	3.1177	2.5762	8.6728	7.6735	7.8718
H17	2.7737	2.1518	4.1974	1.0944	5.2128	2.1510	6.6028	2.7628	7.7143	3.0920	2.5486	3.0538	2.5022	4.3873	4.7237	1.7507		5.0973	5.3896	2.4995	3.0513	6.9471	6.7231	3.7657	2.5762	3.1177	8.6728	7.8718	7.6735
H18	2.7737	4.1974	2.1518	5.2128	1.0944	6.6028	2.1510	7.7143	2.7628	3.0920	2.5486	4.7237	4.3873	2.5022	3.0538	5.3896	5.0973		1.7507	6.7231	6.9471	3.0513	2.4995	8.6728	7.6735	7.8718	3.7657	3.1177	2.5762
H19	2.7737	4.1974	2.1518	5.2128	1.0944	6.6028	2.1510	7.7143	2.7628	2.5486	3.0920	4.3873	4.7237	3.0538	2.5022	5.0973	5.3896	1.7507		6.9471	6.7231	2.4995	3.0513	8.6728	7.8718	7.6735	3.7657	2.5762	3.1177
H20	4.1950	2.7714	5.2108	2.1492	6.6000	1.0931	7.7212	2.1550	9.0784	4.7213	4.3849	3.0903	2.5469	5.0948	5.3871	3.0513	2.4995	6.7231	6.9471		1.7495	7.8395	7.6417	2.5001	2.5149	3.0669	9.8871	9.3665	9.2005
H21	4.1950	2.7714	5.2108	2.1492	6.6000	1.0931	7.7212	2.1550	9.0784	4.3849	4.7213	2.5469	3.0903	5.3871	5.0948	2.4995	3.0513	6.9471	6.7231	1.7495		7.6417	7.8395	2.5001	3.0669	2.5149	9.8871	9.2005	9.3665
H22	4.1950	5.2108	2.7714	6.6000	2.1492	7.7212	1.0931	9.0784	2.1550	4.3849	4.7213	5.0948	5.3871	3.0903	2.5469	6.7231	6.9471	3.0513	2.4995	7.8395	7.6417		1.7495	9.8871	9.3665	9.2005	2.5001	2.5149	3.0669
H23	4.1950	5.2108	2.7714	6.6000	2.1492	7.7212	1.0931	9.0784	2.1550	4.7213	4.3849	5.3871	5.0948	2.5469	3.0903	6.9471	6.7231	2.4995	3.0513	7.6417	7.8395	1.7495		9.8871	9.2005	9.3665	2.5001	3.0669	2.5149
H24	6.0176	4.7190	7.2650	3.4919	8.5565	2.1773	9.8125	1.0900	11.0930	6.1809	6.1809	4.8760	4.8760	7.3679	7.3679	3.7657	3.7657	8.6728	8.6728	2.5001	2.5001	9.8871	9.8871		1.7629	1.7629	11.9743	11.2179	11.2179
H25	5.2411	4.2238	6.6300	2.8011	7.7509	2.1694	9.1141	1.0912	10.2716	5.4173	5.1248	4.7481	4.4115	6.7510	6.9757	3.1177	2.5762	7.6735	7.8718	2.5149	3.0669	9.3665	9.2005	1.7629		1.7612	11.2179	10.3999	10.2497
H26	5.2411	4.2238	6.6300	2.8011	7.7509	2.1694	9.1141	1.0912	10.2716	5.1248	5.4173	4.4115	4.7481	6.9757	6.7510	2.5762	3.1177	7.8718	7.6735	3.0669	2.5149	9.2005	9.3665	1.7629	1.7612		11.2179	10.2497	10.3999
H27	6.0176	7.2650	4.7190	8.5565	3.4919	9.8125	2.1773	11.0930	1.0900	6.1809	6.1809	7.3679	7.3679	4.8760	4.8760	8.6728	8.6728	3.7657	3.7657	9.8871	9.8871	2.5001	2.5001	11.9743	11.2179	11.2179		1.7629	1.7629
H28	5.2411	6.6300	4.2238	7.7509	2.8011	9.1141	2.1694	10.2716	1.0912	5.1248	5.4173	6.7510	6.9757	4.7481	4.4115	7.6735	7.8718	3.1177	2.5762	9.3665	9.2005	2.5149	3.0669	11.2179	10.3999	10.2497	1.7629		1.7612
H29	5.2411	6.6300	4.2238	7.7509	2.8011	9.1141	2.1694	10.2716	1.0912	5.4173	5.1248	6.9757	6.7510	4.4115	4.7481	7.8718	7.6735	2.5762	3.1177	9.2005	9.3665	3.0669	2.5149	11.2179	10.2497	10.3999	1.7629	1.7612

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.227	C1	C2	H12	109.280
C1	C2	H13	109.280	C1	C3	C5	113.227
C1	C3	H14	109.280	C1	C3	H15	109.280
C2	C1	C3	113.225	C2	C1	H10	109.283
C2	C1	H11	109.283	C2	C4	C6	113.260
C2	C4	H16	109.320	C2	C4	H17	109.320
C3	C1	H10	109.283	C3	C1	H11	109.283
C3	C5	C7	113.260	C3	C5	H18	109.320
C3	C5	H19	109.320	C4	C2	H12	109.284
C4	C2	H13	109.284	C4	C6	C8	112.721
C4	C6	H20	109.172	C4	C6	H21	109.172
C5	C3	H14	109.284	C5	C3	H15	109.284
C5	C7	C9	112.721	C5	C7	H22	109.172
C5	C7	H23	109.172	C6	C4	H16	109.238
C6	C4	H17	109.238	C6	C8	H24	111.594
C6	C8	H25	110.887	C6	C8	H26	110.887
C7	C5	H14	96.446	C7	C5	H15	96.446
C7	C9	H27	111.594	C7	C9	H28	110.887
C7	C9	H29	110.887	C8	C6	H20	109.632
C8	C6	H21	109.632	C9	C7	H22	109.632
C9	C7	H23	109.632	H10	C1	H11	106.245
H12	C2	H13	106.248	H14	C3	H15	106.248
H16	C4	H17	106.223	H18	C5	H19	106.223
H20	C6	H21	106.307	H22	C7	H23	106.307
H24	C8	H25	107.846	H24	C8	H26	107.846
H25	C8	H26	107.615	H27	C9	H28	107.846
H27	C9	H29	107.846	H28	C9	H29	107.615

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: CCD/cc-pVTZ

States and conformations

	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 C9H20 (Nonane)

using model chemistry: CCD/cc-pVTZ

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)