CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31+G**

	hartrees
Energy at 0K	-275.556710
Energy at 298.15K
HF Energy	-274.428244
Nuclear repulsion energy	307.431817

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31+G**

A	B	C
0.40282	0.02419	0.02351

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

Geometric Data calculated at QCISD/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.497
C2	0.000	1.278	-0.344
C3	0.000	-1.278	-0.344
C4	0.000	2.557	0.496
C5	0.000	-2.557	0.496
C6	0.000	3.828	-0.355
C7	0.000	-3.828	-0.355
H8	-0.878	0.000	1.154
H9	0.878	0.000	1.154
H10	-0.878	1.279	-1.001
H11	0.878	1.279	-1.001
H12	0.878	-1.279	-1.001
H13	-0.878	-1.279	-1.001
H14	0.877	2.555	1.152
H15	-0.877	2.555	1.152
H16	-0.877	-2.555	1.152
H17	0.877	-2.555	1.152
H18	0.000	4.725	0.268
H19	0.883	3.866	-0.998
H20	-0.883	3.866	-0.998
H21	0.000	-4.725	0.268
H22	-0.883	-3.866	-0.998
H23	0.883	-3.866	-0.998

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23
C1		1.5297	1.5297	2.5573	2.5573	3.9215	3.9215	1.0967	1.0967	2.1561	2.1561	2.1561	2.1561	2.7800	2.7800	2.7800	2.7800	4.7303	4.2375	4.2375	4.7303	4.2375	4.2375
C2	1.5297		2.5563	1.5299	3.9261	2.5498	5.1061	2.1558	2.1558	1.0967	1.0967	2.7820	2.7820	2.1534	2.1534	4.2073	4.2073	3.5005	2.8111	2.8111	6.0340	5.2598	5.2598
C3	1.5297	2.5563		3.9261	1.5299	5.1061	2.5498	2.1558	2.1558	2.7820	2.7820	1.0967	1.0967	4.2073	4.2073	2.1534	2.1534	6.0340	5.2598	5.2598	3.5005	2.8111	2.8111
C4	2.5573	1.5299	3.9261		5.1145	1.5290	6.4415	2.7828	2.7828	2.1553	2.1553	4.2100	4.2100	1.0955	1.0955	5.2287	5.2287	2.1794	2.1731	2.1731	7.2855	6.6530	6.6530
C5	2.5573	3.9261	1.5299	5.1145		6.4415	1.5290	2.7828	2.7828	4.2100	4.2100	2.1553	2.1553	5.2287	5.2287	1.0955	1.0955	7.2855	6.6530	6.6530	2.1794	2.1731	2.1731
C6	3.9215	2.5498	5.1061	1.5290	6.4415		7.6558	4.2072	4.2072	2.7726	2.7726	5.2215	5.2215	2.1585	2.1585	6.6171	6.6171	1.0920	1.0929	1.0929	8.5753	7.7706	7.7706
C7	3.9215	5.1061	2.5498	6.4415	1.5290	7.6558		4.2072	4.2072	5.2215	5.2215	2.7726	2.7726	6.6171	6.6171	2.1585	2.1585	8.5753	7.7706	7.7706	1.0920	1.0929	1.0929
H8	1.0967	2.1558	2.1558	2.7828	2.7828	4.2072	4.2072		1.7562	2.5056	3.0597	3.0597	2.5056	3.1002	2.5554	2.5554	3.1002	4.8866	4.7617	4.4242	4.8866	4.4242	4.7617
H9	1.0967	2.1558	2.1558	2.7828	2.7828	4.2072	4.2072	1.7562		3.0597	2.5056	2.5056	3.0597	2.5554	3.1002	3.1002	2.5554	4.8866	4.4242	4.7617	4.8866	4.7617	4.4242
H10	2.1561	1.0967	2.7820	2.1553	4.2100	2.7726	5.2215	2.5056	3.0597		1.7559	3.1020	2.5572	3.0569	2.5029	4.3970	4.7343	3.7759	3.1293	2.5870	6.1985	5.1441	5.4371
H11	2.1561	1.0967	2.7820	2.1553	4.2100	2.7726	5.2215	3.0597	2.5056	1.7559		2.5572	3.1020	2.5029	3.0569	4.7343	4.3970	3.7759	2.5870	3.1293	6.1985	5.4371	5.1441
H12	2.1561	2.7820	1.0967	4.2100	2.1553	5.2215	2.7726	3.0597	2.5056	3.1020	2.5572		1.7559	4.3970	4.7343	3.0569	2.5029	6.1985	5.1441	5.4371	3.7759	3.1293	2.5870
H13	2.1561	2.7820	1.0967	4.2100	2.1553	5.2215	2.7726	2.5056	3.0597	2.5572	3.1020	1.7559		4.7343	4.3970	2.5029	3.0569	6.1985	5.4371	5.1441	3.7759	2.5870	3.1293
H14	2.7800	2.1534	4.2073	1.0955	5.2287	2.1585	6.6171	3.1002	2.5554	3.0569	2.5029	4.3970	4.7343		1.7545	5.4035	5.1107	2.5013	2.5177	3.0718	7.3858	6.9963	6.7713
H15	2.7800	2.1534	4.2073	1.0955	5.2287	2.1585	6.6171	2.5554	3.1002	2.5029	3.0569	4.7343	4.3970	1.7545		5.1107	5.4035	2.5013	3.0718	2.5177	7.3858	6.7713	6.9963
H16	2.7800	4.2073	2.1534	5.2287	1.0955	6.6171	2.1585	2.5554	3.1002	4.3970	4.7343	3.0569	2.5029	5.4035	5.1107		1.7545	7.3858	6.9963	6.7713	2.5013	2.5177	3.0718
H17	2.7800	4.2073	2.1534	5.2287	1.0955	6.6171	2.1585	3.1002	2.5554	4.7343	4.3970	2.5029	3.0569	5.1107	5.4035	1.7545		7.3858	6.7713	6.9963	2.5013	3.0718	2.5177
H18	4.7303	3.5005	6.0340	2.1794	7.2855	1.0920	8.5753	4.8866	4.8866	3.7759	3.7759	6.1985	6.1985	2.5013	2.5013	7.3858	7.3858		1.7666	1.7666	9.4495	8.7279	8.7279
H19	4.2375	2.8111	5.2598	2.1731	6.6530	1.0929	7.7706	4.7617	4.4242	3.1293	2.5870	5.1441	5.4371	2.5177	3.0718	6.9963	6.7713	1.7666		1.7655	8.7279	7.9301	7.7311
H20	4.2375	2.8111	5.2598	2.1731	6.6530	1.0929	7.7706	4.4242	4.7617	2.5870	3.1293	5.4371	5.1441	3.0718	2.5177	6.7713	6.9963	1.7666	1.7655		8.7279	7.7311	7.9301
H21	4.7303	6.0340	3.5005	7.2855	2.1794	8.5753	1.0920	4.8866	4.8866	6.1985	6.1985	3.7759	3.7759	7.3858	7.3858	2.5013	2.5013	9.4495	8.7279	8.7279		1.7666	1.7666
H22	4.2375	5.2598	2.8111	6.6530	2.1731	7.7706	1.0929	4.4242	4.7617	5.1441	5.4371	3.1293	2.5870	6.9963	6.7713	2.5177	3.0718	8.7279	7.9301	7.7311	1.7666		1.7655
H23	4.2375	5.2598	2.8111	6.6530	2.1731	7.7706	1.0929	4.7617	4.4242	5.4371	5.1441	2.5870	3.1293	6.7713	6.9963	3.0718	2.5177	8.7279	7.7311	7.9301	1.7666	1.7655

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.402	C1	C2	H10	109.246
C1	C2	H11	109.246	C1	C3	C5	113.402
C1	C3	H12	109.246	C1	C3	H13	109.246
C2	C1	C3	113.343	C2	C1	H8	109.218
C2	C1	H9	109.218	C2	C4	C6	112.932
C2	C4	H14	109.095	C2	C4	H15	109.095
C3	C1	H8	109.218	C3	C1	H9	109.218
C3	C5	C7	112.932	C3	C5	H16	109.095
C3	C5	H17	109.095	C4	C2	H10	109.175
C4	C2	H11	109.175	C4	C6	H18	111.414
C4	C6	H19	110.856	C4	C6	H20	110.856
C5	C3	H12	109.175	C5	C3	H13	109.175
C5	C7	H21	111.414	C5	C7	H22	110.856
C5	C7	H23	110.856	C6	C4	H14	109.549
C6	C4	H15	109.549	C7	C5	H16	109.549
C7	C5	H17	109.549	H8	C1	H9	106.392
H10	C2	H11	106.355	H12	C3	H13	106.355
H14	C4	H15	106.409	H16	C5	H17	106.409
H18	C6	H19	107.907	H18	C6	H20	107.907
H19	C6	H20	107.752	H21	C7	H22	107.907
H21	C7	H23	107.907	H22	C7	H23	107.752

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at QCISD/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.194
2	C	-0.250
3	C	-0.250
4	C	-0.152
5	C	-0.152
6	C	-0.470
7	C	-0.470
8	H	0.119
9	H	0.119
10	H	0.118
11	H	0.118
12	H	0.118
13	H	0.118
14	H	0.120
15	H	0.120
16	H	0.120
17	H	0.120
18	H	0.128
19	H	0.123
20	H	0.123
21	H	0.128
22	H	0.123
23	H	0.123

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: QCISD/6-31+G**

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 C7H16 (heptane)

using model chemistry: QCISD/6-31+G**

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)