CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-353.931381
Energy at 298.15K
HF Energy	-352.494596
Nuclear repulsion energy	442.361490

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 QCISD/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at QCISD/cc-pVDZ

A	B	C
0.30735	0.01146	0.01126

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.362
C2	0.000	1.283	-0.482
C3	0.000	-1.283	-0.482
C4	0.000	2.565	0.362
C5	0.000	-2.565	0.362
C6	0.000	3.848	-0.481
C7	0.000	-3.848	-0.481
C8	0.000	5.124	0.373
C9	0.000	-5.124	0.373
H10	0.887	0.000	1.028
H11	-0.887	0.000	1.028
H12	0.887	1.282	-1.148
H13	-0.887	1.282	-1.148
H14	-0.887	-1.282	-1.148
H15	0.887	-1.282	-1.148
H16	0.887	2.565	1.028
H17	-0.887	2.565	1.028
H18	-0.887	-2.565	1.028
H19	0.887	-2.565	1.028
H20	-0.887	3.847	-1.146
H21	0.887	3.847	-1.146
H22	0.887	-3.847	-1.146
H23	-0.887	-3.847	-1.146
H24	0.000	6.032	-0.257
H25	-0.893	5.163	1.025
H26	0.893	5.163	1.025
H27	0.000	-6.032	-0.257
H28	0.893	-5.163	1.025
H29	-0.893	-5.163	1.025

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		1.5352	1.5352	2.5650	2.5650	3.9395	3.9395	5.1236	5.1236	1.1094	1.1094	2.1706	2.1706	2.1706	2.1706	2.7949	2.7949	2.7949	2.7949	4.2258	4.2258	4.2258	4.2258	6.0637	5.2812	5.2812	6.0637	5.2812	5.2812
C2	1.5352		2.5652	1.5350	3.9390	2.5658	5.1309	3.9350	6.4630	2.1706	2.1706	1.1094	1.1094	2.7947	2.7947	2.1709	2.1709	4.2276	4.2276	2.7932	2.7932	5.2476	5.2476	4.7548	4.2571	4.2571	7.3182	6.6790	6.6790
C3	1.5352	2.5652		3.9390	1.5350	5.1309	2.5658	6.4630	3.9350	2.1706	2.1706	2.7947	2.7947	1.1094	1.1094	4.2276	4.2276	2.1709	2.1709	5.2476	5.2476	2.7932	2.7932	7.3182	6.6790	6.6790	4.7548	4.2571	4.2571
C4	2.5650	1.5350	3.9390		5.1300	1.5353	6.4684	2.5587	7.6886	2.7946	2.7946	2.1706	2.1706	4.2272	4.2272	1.1096	1.1096	5.2488	5.2488	2.1686	2.1686	6.6460	6.6460	3.5218	2.8258	2.8258	8.6193	7.8073	7.8073
C5	2.5650	3.9390	1.5350	5.1300		6.4684	1.5353	7.6886	2.5587	2.7946	2.7946	4.2272	4.2272	2.1706	2.1706	5.2488	5.2488	1.1096	1.1096	6.6460	6.6460	2.1686	2.1686	8.6193	7.8073	7.8073	3.5218	2.8258	2.8258
C6	3.9395	2.5658	5.1309	1.5353	6.4684		7.6967	1.5346	9.0125	4.2277	4.2277	2.7957	2.7957	5.2495	5.2495	2.1705	2.1705	6.6481	6.6481	1.1086	1.1086	7.7745	7.7745	2.1952	2.1890	2.1890	9.8830	9.1795	9.1795
C7	3.9395	5.1309	2.5658	6.4684	1.5353	7.6967		9.0125	1.5346	4.2277	4.2277	5.2495	5.2495	2.7957	2.7957	6.6481	6.6481	2.1705	2.1705	7.7745	7.7745	1.1086	1.1086	9.8830	9.1795	9.1795	2.1952	2.1890	2.1890
C8	5.1236	3.9350	6.4630	2.5587	7.6886	1.5346	9.0125		10.2473	5.2410	5.2410	4.2254	4.2254	6.6437	6.6437	2.7861	2.7861	7.7675	7.7675	2.1735	2.1735	9.1411	9.1411	1.1051	1.1063	1.1063	11.1735	10.3456	10.3456
C9	5.1236	6.4630	3.9350	7.6886	2.5587	9.0125	1.5346	10.2473		5.2410	5.2410	6.6437	6.6437	4.2254	4.2254	7.7675	7.7675	2.7861	2.7861	9.1411	9.1411	2.1735	2.1735	11.1735	10.3456	10.3456	1.1051	1.1063	1.1063
H10	1.1094	2.1706	2.1706	2.7946	2.7946	4.2277	4.2277	5.2410	5.2410		1.7744	2.5257	3.0867	3.0867	2.5257	2.5652	3.1191	3.1191	2.5652	4.7613	4.4186	4.4186	4.7613	6.2308	5.4610	5.1627	6.2308	5.1627	5.4610
H11	1.1094	2.1706	2.1706	2.7946	2.7946	4.2277	4.2277	5.2410	5.2410	1.7744		3.0867	2.5257	2.5257	3.0867	3.1191	2.5652	2.5652	3.1191	4.4186	4.7613	4.7613	4.4186	6.2308	5.1627	5.4610	6.2308	5.4610	5.1627
H12	2.1706	1.1094	2.7947	2.1706	4.2272	2.7957	5.2495	4.2254	6.6437	2.5257	3.0867		1.7744	3.1189	2.5650	2.5261	3.0871	4.7633	4.4205	3.1180	2.5642	5.1292	5.4273	4.9133	4.7902	4.4471	7.4219	6.8016	7.0307
H13	2.1706	1.1094	2.7947	2.1706	4.2272	2.7957	5.2495	4.2254	6.6437	3.0867	2.5257	1.7744		2.5650	3.1189	3.0871	2.5261	4.4205	4.7633	2.5642	3.1180	5.4273	5.1292	4.9133	4.4471	4.7902	7.4219	7.0307	6.8016
H14	2.1706	2.7947	1.1094	4.2272	2.1706	5.2495	2.7957	6.6437	4.2254	3.0867	2.5257	3.1189	2.5650		1.7744	4.7633	4.4205	2.5261	3.0871	5.1292	5.4273	3.1180	2.5642	7.4219	6.8016	7.0307	4.9133	4.7902	4.4471
H15	2.1706	2.7947	1.1094	4.2272	2.1706	5.2495	2.7957	6.6437	4.2254	2.5257	3.0867	2.5650	3.1189	1.7744		4.4205	4.7633	3.0871	2.5261	5.4273	5.1292	2.5642	3.1180	7.4219	7.0307	6.8016	4.9133	4.4471	4.7902
H16	2.7949	2.1709	4.2276	1.1096	5.2488	2.1705	6.6481	2.7861	7.7675	2.5652	3.1191	2.5261	3.0871	4.7633	4.4205		1.7744	5.4285	5.1304	3.0850	2.5240	6.7705	6.9991	3.8023	3.1490	2.5976	8.7379	7.7279	7.9303
H17	2.7949	2.1709	4.2276	1.1096	5.2488	2.1705	6.6481	2.7861	7.7675	3.1191	2.5652	3.0871	2.5261	4.4205	4.7633	1.7744		5.1304	5.4285	2.5240	3.0850	6.9991	6.7705	3.8023	2.5976	3.1490	8.7379	7.9303	7.7279
H18	2.7949	4.2276	2.1709	5.2488	1.1096	6.6481	2.1705	7.7675	2.7861	3.1191	2.5652	4.7633	4.4205	2.5261	3.0871	5.4285	5.1304		1.7744	6.7705	6.9991	3.0850	2.5240	8.7379	7.7279	7.9303	3.8023	3.1490	2.5976
H19	2.7949	4.2276	2.1709	5.2488	1.1096	6.6481	2.1705	7.7675	2.7861	2.5652	3.1191	4.4205	4.7633	3.0871	2.5261	5.1304	5.4285	1.7744		6.9991	6.7705	2.5240	3.0850	8.7379	7.9303	7.7279	3.8023	2.5976	3.1490
H20	4.2258	2.7932	5.2476	2.1686	6.6460	1.1086	7.7745	2.1735	9.1411	4.7613	4.4186	3.1180	2.5642	5.1292	5.4273	3.0850	2.5240	6.7705	6.9991		1.7733	7.8951	7.6934	2.5207	2.5387	3.1003	9.9583	9.4366	9.2673
H21	4.2258	2.7932	5.2476	2.1686	6.6460	1.1086	7.7745	2.1735	9.1411	4.4186	4.7613	2.5642	3.1180	5.4273	5.1292	2.5240	3.0850	6.9991	6.7705	1.7733		7.6934	7.8951	2.5207	3.1003	2.5387	9.9583	9.2673	9.4366
H22	4.2258	5.2476	2.7932	6.6460	2.1686	7.7745	1.1086	9.1411	2.1735	4.4186	4.7613	5.1292	5.4273	3.1180	2.5642	6.7705	6.9991	3.0850	2.5240	7.8951	7.6934		1.7733	9.9583	9.4366	9.2673	2.5207	2.5387	3.1003
H23	4.2258	5.2476	2.7932	6.6460	2.1686	7.7745	1.1086	9.1411	2.1735	4.7613	4.4186	5.4273	5.1292	2.5642	3.1180	6.9991	6.7705	2.5240	3.0850	7.6934	7.8951	1.7733		9.9583	9.2673	9.4366	2.5207	3.1003	2.5387
H24	6.0637	4.7548	7.3182	3.5218	8.6193	2.1952	9.8830	1.1051	11.1735	6.2308	6.2308	4.9133	4.9133	7.4219	7.4219	3.8023	3.8023	8.7379	8.7379	2.5207	2.5207	9.9583	9.9583		1.7873	1.7873	12.0642	11.3032	11.3032
H25	5.2812	4.2571	6.6790	2.8258	7.8073	2.1890	9.1795	1.1063	10.3456	5.4610	5.1627	4.7902	4.4471	6.8016	7.0307	3.1490	2.5976	7.7279	7.9303	2.5387	3.1003	9.4366	9.2673	1.7873		1.7859	11.3032	10.4788	10.3255
H26	5.2812	4.2571	6.6790	2.8258	7.8073	2.1890	9.1795	1.1063	10.3456	5.1627	5.4610	4.4471	4.7902	7.0307	6.8016	2.5976	3.1490	7.9303	7.7279	3.1003	2.5387	9.2673	9.4366	1.7873	1.7859		11.3032	10.3255	10.4788
H27	6.0637	7.3182	4.7548	8.6193	3.5218	9.8830	2.1952	11.1735	1.1051	6.2308	6.2308	7.4219	7.4219	4.9133	4.9133	8.7379	8.7379	3.8023	3.8023	9.9583	9.9583	2.5207	2.5207	12.0642	11.3032	11.3032		1.7873	1.7873
H28	5.2812	6.6790	4.2571	7.8073	2.8258	9.1795	2.1890	10.3456	1.1063	5.1627	5.4610	6.8016	7.0307	4.7902	4.4471	7.7279	7.9303	3.1490	2.5976	9.4366	9.2673	2.5387	3.1003	11.3032	10.4788	10.3255	1.7873		1.7859
H29	5.2812	6.6790	4.2571	7.8073	2.8258	9.1795	2.1890	10.3456	1.1063	5.4610	5.1627	7.0307	6.8016	4.4471	4.7902	7.9303	7.7279	2.5976	3.1490	9.2673	9.4366	3.1003	2.5387	11.3032	10.3255	10.4788	1.7873	1.7859

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.324	C1	C2	H12	109.262
C1	C2	H13	109.262	C1	C3	C5	113.324
C1	C3	H14	109.262	C1	C3	H15	109.262
C2	C1	C3	113.329	C2	C1	H10	109.266
C2	C1	H11	109.266	C2	C4	C6	113.373
C2	C4	H16	109.284	C2	C4	H17	109.284
C3	C1	H10	109.266	C3	C1	H11	109.266
C3	C5	C7	113.373	C3	C5	H18	109.284
C3	C5	H19	109.284	C4	C2	H12	109.273
C4	C2	H13	109.273	C4	C6	C8	112.918
C4	C6	H20	109.158	C4	C6	H21	109.158
C5	C3	H14	109.273	C5	C3	H15	109.273
C5	C7	C9	112.918	C5	C7	H22	109.158
C5	C7	H23	109.158	C6	C4	H16	109.238
C6	C4	H17	109.238	C6	C8	H24	111.499
C6	C8	H25	110.927	C6	C8	H26	110.927
C7	C5	H14	96.439	C7	C5	H15	96.439
C7	C9	H27	111.499	C7	C9	H28	110.927
C7	C9	H29	110.927	C8	C6	H20	109.578
C8	C6	H21	109.578	C9	C7	H22	109.578
C9	C7	H23	109.578	H10	C1	H11	106.199
H12	C2	H13	106.199	H14	C3	H15	106.199
H16	C4	H17	106.173	H18	C5	H19	106.173
H20	C6	H21	106.229	H22	C7	H23	106.229
H24	C8	H25	107.848	H24	C8	H26	107.848
H25	C8	H26	107.631	H27	C9	H28	107.848
H27	C9	H29	107.848	H28	C9	H29	107.631

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: QCISD/cc-pVDZ

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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)