CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-274.907542
Energy at 298.15K	-274.924894
Nuclear repulsion energy	305.515771

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	3001	46.20
2	A₁	3046	2939	111.93
3	A₁	3044	2937	20.72
4	A₁	3033	2927	2.17
5	A₁	3026	2920	0.11
6	A₁	1575	1520	12.69
7	A₁	1566	1511	0.17
8	A₁	1552	1497	0.10
9	A₁	1546	1492	0.00
10	A₁	1463	1411	4.30
11	A₁	1410	1360	1.13
12	A₁	1362	1314	0.02
13	A₁	1169	1128	1.72
14	A₁	1049	1012	0.37
15	A₁	982	947	0.24
16	A₁	925	893	1.48
17	A₁	424	409	0.14
18	A₁	301	291	0.01
19	A₁	100	97	0.02
20	A₂	3111	3001	0.00
21	A₂	3078	2970	0.00
22	A₂	3052	2945	0.00
23	A₂	1568	1513	0.00
24	A₂	1376	1328	0.00
25	A₂	1368	1320	0.00
26	A₂	1282	1237	0.00
27	A₂	1078	1040	0.00
28	A₂	881	850	0.00
29	A₂	759	733	0.00
30	A₂	247	238	0.00
31	A₂	147	142	0.00
32	A₂	88	85	0.00
33	B₁	3112	3003	153.61
34	B₁	3092	2983	37.14
35	B₁	3064	2956	0.15
36	B₁	3046	2939	0.02
37	B₁	1568	1513	16.02
38	B₁	1382	1334	0.66
39	B₁	1337	1290	0.02
40	B₁	1235	1191	0.35
41	B₁	981	946	1.56
42	B₁	801	772	2.29
43	B₁	750	723	8.67
44	B₁	248	239	0.00
45	B₁	155	150	0.00
46	B₁	69	67	0.00
47	B₂	3110	3000	30.13
48	B₂	3045	2938	38.30
49	B₂	3041	2934	0.65
50	B₂	3027	2920	0.14
51	B₂	1573	1518	2.17
52	B₂	1558	1504	1.11
53	B₂	1546	1491	0.08
54	B₂	1462	1411	3.93
55	B₂	1403	1354	0.00
56	B₂	1397	1348	1.96
57	B₂	1307	1262	0.01
58	B₂	1111	1072	13.46
59	B₂	1050	1013	0.13
60	B₂	1017	982	0.09
61	B₂	880	849	2.31
62	B₂	487	470	0.10
63	B₂	248	239	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48406.6 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 46707.5 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/3-21G

A	B	C
0.39470	0.02392	0.02324

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.507
C2	0.000	1.286	-0.348
C3	0.000	-1.286	-0.348
C4	0.000	2.573	0.505
C5	0.000	-2.573	0.505
C6	0.000	3.850	-0.363
C7	0.000	-3.850	-0.363
H8	-0.884	0.000	1.160
H9	0.884	0.000	1.160
H10	-0.884	1.286	-1.001
H11	0.884	1.286	-1.001
H12	0.884	-1.286	-1.001
H13	-0.884	-1.286	-1.001
H14	0.884	2.571	1.157
H15	-0.884	2.571	1.157
H16	-0.884	-2.571	1.157
H17	0.884	-2.571	1.157
H18	0.000	4.752	0.259
H19	0.887	3.877	-1.007
H20	-0.887	3.877	-1.007
H21	0.000	-4.752	0.259
H22	-0.887	-3.877	-1.007
H23	0.887	-3.877	-1.007

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		1.5445	1.5445	2.5733	2.5733	3.9470	3.9470	1.0991	1.0991	2.1706	2.1706	2.1706	2.1706	2.7957	2.7957	2.7957	2.7957	4.7584	4.2552	4.2552	4.7584	4.2552	4.2552
C2	1.5445		2.5716	1.5448	3.9524	2.5641	5.1357	2.1703	2.1703	1.0991	1.0991	2.7970	2.7970	2.1682	2.1682	4.2340	4.2340	3.5189	2.8165	2.8165	6.0682	5.2793	5.2793
C3	1.5445	2.5716		3.9524	1.5448	5.1357	2.5641	2.1703	2.1703	2.7970	2.7970	1.0991	1.0991	4.2340	4.2340	2.1682	2.1682	6.0682	5.2793	5.2793	3.5189	2.8165	2.8165
C4	2.5733	1.5448	3.9524		5.1466	1.5439	6.4815	2.7986	2.7986	2.1697	2.1697	4.2363	4.2363	1.0982	1.0982	5.2607	5.2607	2.1925	2.1843	2.1843	7.3294	6.6839	6.6839
C5	2.5733	3.9524	1.5448	5.1466		6.4815	1.5439	2.7986	2.7986	4.2363	4.2363	2.1697	2.1697	5.2607	5.2607	1.0982	1.0982	7.3294	6.6839	6.6839	2.1925	2.1843	2.1843
C6	3.9470	2.5641	5.1357	1.5439	6.4815		7.6996	4.2335	4.2335	2.7859	2.7859	5.2505	5.2505	2.1742	2.1742	6.6578	6.6578	1.0957	1.0964	1.0964	8.6242	7.8038	7.8038
C7	3.9470	5.1357	2.5641	6.4815	1.5439	7.6996		4.2335	4.2335	5.2505	5.2505	2.7859	2.7859	6.6578	6.6578	2.1742	2.1742	8.6242	7.8038	7.8038	1.0957	1.0964	1.0964
H8	1.0991	2.1703	2.1703	2.7986	2.7986	4.2335	4.2335		1.7688	2.5147	3.0744	3.0744	2.5147	3.1206	2.5715	2.5715	3.1206	4.9168	4.7812	4.4408	4.9168	4.4408	4.7812
H9	1.0991	2.1703	2.1703	2.7986	2.7986	4.2335	4.2335	1.7688		3.0744	2.5147	2.5147	3.0744	2.5715	3.1206	3.1206	2.5715	4.9168	4.4408	4.7812	4.9168	4.7812	4.4408
H10	2.1706	1.0991	2.7970	2.1697	4.2363	2.7859	5.2505	2.5147	3.0744		1.7685	3.1216	2.5724	3.0719	2.5123	4.4205	4.7609	3.7922	3.1383	2.5904	6.2312	5.1628	5.4583
H11	2.1706	1.0991	2.7970	2.1697	4.2363	2.7859	5.2505	3.0744	2.5147	1.7685		2.5724	3.1216	2.5123	3.0719	4.7609	4.4205	3.7922	2.5904	3.1383	6.2312	5.4583	5.1628
H12	2.1706	2.7970	1.0991	4.2363	2.1697	5.2505	2.7859	3.0744	2.5147	3.1216	2.5724		1.7685	4.4205	4.7609	3.0719	2.5123	6.2312	5.1628	5.4583	3.7922	3.1383	2.5904
H13	2.1706	2.7970	1.0991	4.2363	2.1697	5.2505	2.7859	2.5147	3.0744	2.5724	3.1216	1.7685		4.7609	4.4205	2.5123	3.0719	6.2312	5.4583	5.1628	3.7922	2.5904	3.1383
H14	2.7957	2.1682	4.2340	1.0982	5.2607	2.1742	6.6578	3.1206	2.5715	3.0719	2.5123	4.4205	4.7609		1.7670	5.4380	5.1429	2.5185	2.5270	3.0858	7.4310	7.0283	6.8015
H15	2.7957	2.1682	4.2340	1.0982	5.2607	2.1742	6.6578	2.5715	3.1206	2.5123	3.0719	4.7609	4.4205	1.7670		5.1429	5.4380	2.5185	3.0858	2.5270	7.4310	6.8015	7.0283
H16	2.7957	4.2340	2.1682	5.2607	1.0982	6.6578	2.1742	2.5715	3.1206	4.4205	4.7609	3.0719	2.5123	5.4380	5.1429		1.7670	7.4310	7.0283	6.8015	2.5185	2.5270	3.0858
H17	2.7957	4.2340	2.1682	5.2607	1.0982	6.6578	2.1742	3.1206	2.5715	4.7609	4.4205	2.5123	3.0719	5.1429	5.4380	1.7670		7.4310	6.8015	7.0283	2.5185	3.0858	2.5270
H18	4.7584	3.5189	6.0682	2.1925	7.3294	1.0957	8.6242	4.9168	4.9168	3.7922	3.7922	6.2312	6.2312	2.5185	2.5185	7.4310	7.4310		1.7761	1.7761	9.5038	8.7658	8.7658
H19	4.2552	2.8165	5.2793	2.1843	6.6839	1.0964	7.8038	4.7812	4.4408	3.1383	2.5904	5.1628	5.4583	2.5270	3.0858	7.0283	6.8015	1.7761		1.7749	8.7658	7.9538	7.7532
H20	4.2552	2.8165	5.2793	2.1843	6.6839	1.0964	7.8038	4.4408	4.7812	2.5904	3.1383	5.4583	5.1628	3.0858	2.5270	6.8015	7.0283	1.7761	1.7749		8.7658	7.7532	7.9538
H21	4.7584	6.0682	3.5189	7.3294	2.1925	8.6242	1.0957	4.9168	4.9168	6.2312	6.2312	3.7922	3.7922	7.4310	7.4310	2.5185	2.5185	9.5038	8.7658	8.7658		1.7761	1.7761
H22	4.2552	5.2793	2.8165	6.6839	2.1843	7.8038	1.0964	4.4408	4.7812	5.1628	5.4583	3.1383	2.5904	7.0283	6.8015	2.5270	3.0858	8.7658	7.9538	7.7532	1.7761		1.7749
H23	4.2552	5.2793	2.8165	6.6839	2.1843	7.8038	1.0964	4.7812	4.4408	5.4583	5.1628	2.5904	3.1383	6.8015	7.0283	3.0858	2.5270	8.7658	7.7532	7.9538	1.7761	1.7749

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.814	C1	C2	H10	109.228
C1	C2	H11	109.228	C1	C3	C5	112.814
C1	C3	H12	109.228	C1	C3	H13	109.228
C2	C1	C3	112.716	C2	C1	H8	109.202
C2	C1	H9	109.202	C2	C4	C6	112.230
C2	C4	H14	109.075	C2	C4	H15	109.075
C3	C1	H8	109.202	C3	C1	H9	109.202
C3	C5	C7	112.230	C3	C5	H16	109.075
C3	C5	H17	109.075	C4	C2	H10	109.142
C4	C2	H11	109.142	C4	C6	H18	111.193
C4	C6	H19	110.500	C4	C6	H20	110.500
C5	C3	H12	109.142	C5	C3	H13	109.142
C5	C7	H21	111.193	C5	C7	H22	110.500
C5	C7	H23	110.500	C6	C4	H14	109.598
C6	C4	H15	109.598	C7	C5	H16	109.598
C7	C5	H17	109.598	H8	C1	H9	107.161
H10	C2	H11	107.126	H12	C3	H13	107.126
H14	C4	H15	107.129	H16	C5	H17	107.129
H18	C6	H19	108.234	H18	C6	H20	108.234
H19	C6	H20	108.077	H21	C7	H22	108.234
H21	C7	H23	108.234	H22	C7	H23	108.077

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.363
2	C	-0.356
3	C	-0.356
4	C	-0.377
5	C	-0.377
6	C	-0.551
7	C	-0.551
8	H	0.181
9	H	0.181
10	H	0.181
11	H	0.181
12	H	0.181
13	H	0.181
14	H	0.184
15	H	0.184
16	H	0.184
17	H	0.184
18	H	0.185
19	H	0.185
20	H	0.185
21	H	0.185
22	H	0.185
23	H	0.185

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	0.028	0.028
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.577	0.000	0.000
y	0.000	-48.931	0.000
z	0.000	0.000	-48.555

Traceless
	x	y	z
x	1.167	0.000	0.000
y	0.000	-0.866	0.000
z	0.000	0.000	-0.301

Polar
3z²-r²	-0.602
x²-y²	1.355
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	9.497	0.000	0.000
y	0.000	13.148	0.000
z	0.000	0.000	9.678

<r²> (average value of r²) Å²

<r²>	480.551
(<r²>)^1/2	21.921

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)