CCCBDB calculation results Page

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

Energy calculated at QCISD(T)=FULL/cc-pVDZ

	hartrees
Energy at 0K	-353.996731
Energy at 298.15K
HF Energy	-352.494333
Nuclear repulsion energy	442.258121

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(T)=FULL/cc-pVDZ

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

A	B	C
0.30684	0.01146	0.01126

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

Geometric Data calculated at QCISD(T)=FULL/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.361
C2	0.000	1.283	-0.483
C3	0.000	-1.283	-0.483
C4	0.000	2.565	0.362
C5	0.000	-2.565	0.362
C6	0.000	3.849	-0.481
C7	0.000	-3.849	-0.481
C8	0.000	5.124	0.374
C9	0.000	-5.124	0.374
H10	0.888	0.000	1.028
H11	-0.888	0.000	1.028
H12	0.888	1.283	-1.149
H13	-0.888	1.283	-1.149
H14	-0.888	-1.283	-1.149
H15	0.888	-1.283	-1.149
H16	0.888	2.565	1.028
H17	-0.888	2.565	1.028
H18	-0.888	-2.565	1.028
H19	0.888	-2.565	1.028
H20	-0.887	3.847	-1.147
H21	0.887	3.847	-1.147
H22	0.887	-3.847	-1.147
H23	-0.887	-3.847	-1.147
H24	0.000	6.033	-0.255
H25	-0.893	5.162	1.026
H26	0.893	5.162	1.026
H27	0.000	-6.033	-0.255
H28	0.893	-5.162	1.026
H29	-0.893	-5.162	1.026

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		1.5356	1.5356	2.5651	2.5651	3.9399	3.9399	5.1237	5.1237	1.1102	1.1102	2.1715	2.1715	2.1715	2.1715	2.7954	2.7954	2.7954	2.7954	4.2261	4.2261	4.2261	4.2261	6.0646	5.2804	5.2804	6.0646	5.2804	5.2804
C2	1.5356		2.5654	1.5355	3.9393	2.5660	5.1314	3.9353	6.4634	2.1716	2.1716	1.1102	1.1102	2.7953	2.7953	2.1720	2.1720	4.2284	4.2284	2.7933	2.7933	5.2478	5.2478	4.7560	4.2568	4.2568	7.3195	6.6786	6.6786
C3	1.5356	2.5654		3.9393	1.5355	5.1314	2.5660	6.4634	3.9353	2.1716	2.1716	2.7953	2.7953	1.1102	1.1102	4.2284	4.2284	2.1720	2.1720	5.2478	5.2478	2.7933	2.7933	7.3195	6.6786	6.6786	4.7560	4.2568	4.2568
C4	2.5651	1.5355	3.9393		5.1302	1.5357	6.4690	2.5586	7.6888	2.7950	2.7950	2.1715	2.1715	4.2280	4.2280	1.1104	1.1104	5.2492	5.2492	2.1693	2.1693	6.6464	6.6464	3.5225	2.8251	2.8251	8.6204	7.8065	7.8065
C5	2.5651	3.9393	1.5355	5.1302		6.4690	1.5357	7.6888	2.5586	2.7950	2.7950	4.2280	4.2280	2.1715	2.1715	5.2492	5.2492	1.1104	1.1104	6.6464	6.6464	2.1693	2.1693	8.6204	7.8065	7.8065	3.5225	2.8251	2.8251
C6	3.9399	2.5660	5.1314	1.5357	6.4690		7.6974	1.5351	9.0131	4.2284	4.2284	2.7962	2.7962	5.2503	5.2503	2.1714	2.1714	6.6489	6.6489	1.1092	1.1092	7.7749	7.7749	2.1963	2.1894	2.1894	9.8846	9.1792	9.1792
C7	3.9399	5.1314	2.5660	6.4690	1.5357	7.6974		9.0131	1.5351	4.2284	4.2284	5.2503	5.2503	2.7962	2.7962	6.6489	6.6489	2.1714	2.1714	7.7749	7.7749	1.1092	1.1092	9.8846	9.1792	9.1792	2.1963	2.1894	2.1894
C8	5.1237	3.9353	6.4634	2.5586	7.6888	1.5351	9.0131		10.2474	5.2411	5.2411	4.2262	4.2262	6.6445	6.6445	2.7861	2.7861	7.7678	7.7678	2.1749	2.1749	9.1415	9.1415	1.1055	1.1067	1.1067	11.1746	10.3447	10.3447
C9	5.1237	6.4634	3.9353	7.6888	2.5586	9.0131	1.5351	10.2474		5.2411	5.2411	6.6445	6.6445	4.2262	4.2262	7.7678	7.7678	2.7861	2.7861	9.1415	9.1415	2.1749	2.1749	11.1746	10.3447	10.3447	1.1055	1.1067	1.1067
H10	1.1102	2.1716	2.1716	2.7950	2.7950	4.2284	4.2284	5.2411	5.2411		1.7760	2.5268	3.0884	3.0884	2.5268	2.5654	3.1201	3.1201	2.5654	4.7622	4.4190	4.4190	4.7622	6.2317	5.4604	5.1617	6.2317	5.1617	5.4604
H11	1.1102	2.1716	2.1716	2.7950	2.7950	4.2284	4.2284	5.2411	5.2411	1.7760		3.0884	2.5268	2.5268	3.0884	3.1201	2.5654	2.5654	3.1201	4.4190	4.7622	4.7622	4.4190	6.2317	5.1617	5.4604	6.2317	5.4604	5.1617
H12	2.1715	1.1102	2.7953	2.1715	4.2280	2.7962	5.2503	4.2262	6.6445	2.5268	3.0884		1.7758	3.1200	2.5654	2.5273	3.0888	4.7648	4.4215	3.1186	2.5640	5.1294	5.4279	4.9149	4.7906	4.4472	7.4237	6.8015	7.0308
H13	2.1715	1.1102	2.7953	2.1715	4.2280	2.7962	5.2503	4.2262	6.6445	3.0884	2.5268	1.7758		2.5654	3.1200	3.0888	2.5273	4.4215	4.7648	2.5640	3.1186	5.4279	5.1294	4.9149	4.4472	4.7906	7.4237	7.0308	6.8015
H14	2.1715	2.7953	1.1102	4.2280	2.1715	5.2503	2.7962	6.6445	4.2262	3.0884	2.5268	3.1200	2.5654		1.7758	4.7648	4.4215	2.5273	3.0888	5.1294	5.4279	3.1186	2.5640	7.4237	6.8015	7.0308	4.9149	4.7906	4.4472
H15	2.1715	2.7953	1.1102	4.2280	2.1715	5.2503	2.7962	6.6445	4.2262	2.5268	3.0884	2.5654	3.1200	1.7758		4.4215	4.7648	3.0888	2.5273	5.4279	5.1294	2.5640	3.1186	7.4237	7.0308	6.8015	4.9149	4.4472	4.7906
H16	2.7954	2.1720	4.2284	1.1104	5.2492	2.1714	6.6489	2.7861	7.7678	2.5654	3.1201	2.5273	3.0888	4.7648	4.4215		1.7759	5.4294	5.1307	3.0864	2.5248	6.7710	6.9999	3.8028	3.1486	2.5963	8.7390	7.7270	7.9297
H17	2.7954	2.1720	4.2284	1.1104	5.2492	2.1714	6.6489	2.7861	7.7678	3.1201	2.5654	3.0888	2.5273	4.4215	4.7648	1.7759		5.1307	5.4294	2.5248	3.0864	6.9999	6.7710	3.8028	2.5963	3.1486	8.7390	7.9297	7.7270
H18	2.7954	4.2284	2.1720	5.2492	1.1104	6.6489	2.1714	7.7678	2.7861	3.1201	2.5654	4.7648	4.4215	2.5273	3.0888	5.4294	5.1307		1.7759	6.7710	6.9999	3.0864	2.5248	8.7390	7.7270	7.9297	3.8028	3.1486	2.5963
H19	2.7954	4.2284	2.1720	5.2492	1.1104	6.6489	2.1714	7.7678	2.7861	2.5654	3.1201	4.4215	4.7648	3.0888	2.5273	5.1307	5.4294	1.7759		6.9999	6.7710	2.5248	3.0864	8.7390	7.9297	7.7270	3.8028	2.5963	3.1486
H20	4.2261	2.7933	5.2478	2.1693	6.6464	1.1092	7.7749	2.1749	9.1415	4.7622	4.4190	3.1186	2.5640	5.1294	5.4279	3.0864	2.5248	6.7710	6.9999		1.7746	7.8954	7.6934	2.5228	2.5398	3.1017	9.9598	9.4362	9.2667
H21	4.2261	2.7933	5.2478	2.1693	6.6464	1.1092	7.7749	2.1749	9.1415	4.4190	4.7622	2.5640	3.1186	5.4279	5.1294	2.5248	3.0864	6.9999	6.7710	1.7746		7.6934	7.8954	2.5228	3.1017	2.5398	9.9598	9.2667	9.4362
H22	4.2261	5.2478	2.7933	6.6464	2.1693	7.7749	1.1092	9.1415	2.1749	4.4190	4.7622	5.1294	5.4279	3.1186	2.5640	6.7710	6.9999	3.0864	2.5248	7.8954	7.6934		1.7746	9.9598	9.4362	9.2667	2.5228	2.5398	3.1017
H23	4.2261	5.2478	2.7933	6.6464	2.1693	7.7749	1.1092	9.1415	2.1749	4.7622	4.4190	5.4279	5.1294	2.5640	3.1186	6.9999	6.7710	2.5248	3.0864	7.6934	7.8954	1.7746		9.9598	9.2667	9.4362	2.5228	3.1017	2.5398
H24	6.0646	4.7560	7.3195	3.5225	8.6204	2.1963	9.8846	1.1055	11.1746	6.2317	6.2317	4.9149	4.9149	7.4237	7.4237	3.8028	3.8028	8.7390	8.7390	2.5228	2.5228	9.9598	9.9598		1.7881	1.7881	12.0665	11.3033	11.3033
H25	5.2804	4.2568	6.6786	2.8251	7.8065	2.1894	9.1792	1.1067	10.3447	5.4604	5.1617	4.7906	4.4472	6.8015	7.0308	3.1486	2.5963	7.7270	7.9297	2.5398	3.1017	9.4362	9.2667	1.7881		1.7864	11.3033	10.4768	10.3233
H26	5.2804	4.2568	6.6786	2.8251	7.8065	2.1894	9.1792	1.1067	10.3447	5.1617	5.4604	4.4472	4.7906	7.0308	6.8015	2.5963	3.1486	7.9297	7.7270	3.1017	2.5398	9.2667	9.4362	1.7881	1.7864		11.3033	10.3233	10.4768
H27	6.0646	7.3195	4.7560	8.6204	3.5225	9.8846	2.1963	11.1746	1.1055	6.2317	6.2317	7.4237	7.4237	4.9149	4.9149	8.7390	8.7390	3.8028	3.8028	9.9598	9.9598	2.5228	2.5228	12.0665	11.3033	11.3033		1.7881	1.7881
H28	5.2804	6.6786	4.2568	7.8065	2.8251	9.1792	2.1894	10.3447	1.1067	5.1617	5.4604	6.8015	7.0308	4.7906	4.4472	7.7270	7.9297	3.1486	2.5963	9.4362	9.2667	2.5398	3.1017	11.3033	10.4768	10.3233	1.7881		1.7864
H29	5.2804	6.6786	4.2568	7.8065	2.8251	9.1792	2.1894	10.3447	1.1067	5.4604	5.1617	7.0308	6.8015	4.4472	4.7906	7.9297	7.7270	2.5963	3.1486	9.2667	9.4362	3.1017	2.5398	11.3033	10.3233	10.4768	1.7881	1.7864

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.284	C1	C2	H12	109.269
C1	C2	H13	109.269	C1	C3	C5	113.284
C1	C3	H14	109.269	C1	C3	H15	109.269
C2	C1	C3	113.297	C2	C1	H10	109.269
C2	C1	H11	109.269	C2	C4	C6	113.340
C2	C4	H16	109.295	C2	C4	H17	109.295
C3	C1	H10	109.269	C3	C1	H11	109.269
C3	C5	C7	113.340	C3	C5	H18	109.295
C3	C5	H19	109.295	C4	C2	H12	109.276
C4	C2	H13	109.276	C4	C6	C8	112.858
C4	C6	H20	109.141	C4	C6	H21	109.141
C5	C3	H14	109.276	C5	C3	H15	109.276
C5	C7	C9	112.858	C5	C7	H22	109.141
C5	C7	H23	109.141	C6	C4	H16	109.235
C6	C4	H17	109.235	C6	C8	H24	111.518
C6	C8	H25	110.902	C6	C8	H26	110.902
C7	C5	H14	96.412	C7	C5	H15	96.412
C7	C9	H27	111.518	C7	C9	H28	110.902
C7	C9	H29	110.902	C8	C6	H20	109.618
C8	C6	H21	109.618	C9	C7	H22	109.618
C9	C7	H23	109.618	H10	C1	H11	106.225
H12	C2	H13	106.224	H14	C3	H15	106.224
H16	C4	H17	106.191	H18	C5	H19	106.191
H20	C6	H21	106.248	H22	C7	H23	106.248
H24	C8	H25	107.863	H24	C8	H26	107.863
H25	C8	H26	107.631	H27	C9	H28	107.863
H27	C9	H29	107.863	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(T)=FULL/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(T)=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)