CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-274.746872
Energy at 298.15K	-274.764731
HF Energy	-274.746872
Nuclear repulsion energy	306.527847

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3010	28.15
2	A₁	3109	2945	92.20
3	A₁	3104	2940	0.09
4	A₁	3097	2933	9.27
5	A₁	3086	2923	0.23
6	A₁	1583	1499	15.57
7	A₁	1574	1491	2.27
8	A₁	1561	1479	0.08
9	A₁	1555	1473	0.03
10	A₁	1479	1401	6.63
11	A₁	1433	1358	1.22
12	A₁	1378	1305	0.02
13	A₁	1186	1124	1.92
14	A₁	1081	1024	0.38
15	A₁	1009	956	0.20
16	A₁	949	899	1.87
17	A₁	437	414	0.14
18	A₁	309	293	0.01
19	A₁	112	106	0.03
20	A₂	3174	3007	0.00
21	A₂	3145	2979	0.00
22	A₂	3120	2955	0.00
23	A₂	1582	1498	0.00
24	A₂	1390	1316	0.00
25	A₂	1380	1307	0.00
26	A₂	1293	1225	0.00
27	A₂	1096	1038	0.00
28	A₂	903	855	0.00
29	A₂	783	741	0.00
30	A₂	312	295	0.00
31	A₂	175	166	0.00
32	A₂	136	129	0.00
33	B₁	3175	3007	104.15
34	B₁	3155	2989	31.41
35	B₁	3133	2967	0.11
36	B₁	3112	2948	0.09
37	B₁	1582	1498	19.69
38	B₁	1395	1322	0.82
39	B₁	1349	1278	0.04
40	B₁	1245	1179	0.37
41	B₁	1001	949	1.69
42	B₁	823	780	2.36
43	B₁	774	733	8.76
44	B₁	312	295	0.00
45	B₁	186	176	0.00
46	B₁	92	87	0.00
47	B₂	3178	3010	22.98
48	B₂	3107	2943	9.08
49	B₂	3103	2940	19.18
50	B₂	3089	2926	0.00
51	B₂	1581	1498	3.51
52	B₂	1567	1484	1.13
53	B₂	1555	1473	0.03
54	B₂	1479	1401	6.37
55	B₂	1428	1353	0.38
56	B₂	1418	1343	0.82
57	B₂	1323	1253	1.20
58	B₂	1132	1072	17.18
59	B₂	1084	1026	0.42
60	B₂	1048	993	0.04
61	B₂	905	857	2.96
62	B₂	499	472	0.10
63	B₂	261	247	0.00

Unscaled Zero Point Vibrational Energy (zpe) 49397.6 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 46789.4 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 M06-2X/3-21G*

A	B	C
0.39304	0.02418	0.02348

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.511
C2	0.000	1.279	-0.347
C3	0.000	-1.279	-0.347
C4	0.000	2.561	0.508
C5	0.000	-2.561	0.508
C6	0.000	3.828	-0.368
C7	0.000	-3.828	-0.368
H8	-0.885	0.000	1.162
H9	0.885	0.000	1.162
H10	-0.884	1.279	-0.998
H11	0.884	1.279	-0.998
H12	0.884	-1.279	-0.998
H13	-0.884	-1.279	-0.998
H14	0.884	2.558	1.158
H15	-0.884	2.558	1.158
H16	-0.884	-2.558	1.158
H17	0.884	-2.558	1.158
H18	0.000	4.736	0.244
H19	0.887	3.845	-1.010
H20	-0.887	3.845	-1.010
H21	0.000	-4.736	0.244
H22	-0.887	-3.845	-1.010
H23	0.887	-3.845	-1.010

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		1.5401	1.5401	2.5608	2.5608	3.9278	3.9278	1.0984	1.0984	2.1672	2.1672	2.1672	2.1672	2.7828	2.7828	2.7828	2.7828	4.7432	4.2292	4.2292	4.7432	4.2292	4.2292
C2	1.5401		2.5583	1.5406	3.9339	2.5492	5.1075	2.1670	2.1670	1.0985	1.0985	2.7841	2.7841	2.1638	2.1638	4.2156	4.2156	3.5066	2.7949	2.7949	6.0437	5.2426	5.2426
C3	1.5401	2.5583		3.9339	1.5406	5.1075	2.5492	2.1670	2.1670	2.7841	2.7841	1.0985	1.0985	4.2156	4.2156	2.1638	2.1638	6.0437	5.2426	5.2426	3.5066	2.7949	2.7949
C4	2.5608	1.5406	3.9339		5.1216	1.5406	6.4488	2.7872	2.7872	2.1666	2.1666	4.2186	4.2186	1.0971	1.0971	5.2352	5.2352	2.1908	2.1775	2.1775	7.3012	6.6429	6.6429
C5	2.5608	3.9339	1.5406	5.1216		6.4488	1.5406	2.7872	2.7872	4.2186	4.2186	2.1666	2.1666	5.2352	5.2352	1.0971	1.0971	7.3012	6.6429	6.6429	2.1908	2.1775	2.1775
C6	3.9278	2.5492	5.1075	1.5406	6.4488		7.6566	4.2165	4.2165	2.7709	2.7709	5.2216	5.2216	2.1733	2.1733	6.6254	6.6254	1.0943	1.0954	1.0954	8.5857	7.7512	7.7512
C7	3.9278	5.1075	2.5492	6.4488	1.5406	7.6566		4.2165	4.2165	5.2216	5.2216	2.7709	2.7709	6.6254	6.6254	2.1733	2.1733	8.5857	7.7512	7.7512	1.0943	1.0954	1.0954
H8	1.0984	2.1670	2.1670	2.7872	2.7872	4.2165	4.2165		1.7691	2.5109	3.0714	3.0714	2.5109	3.1097	2.5582	2.5582	3.1097	4.9043	4.7585	4.4165	4.9043	4.4165	4.7585
H9	1.0984	2.1670	2.1670	2.7872	2.7872	4.2165	4.2165	1.7691		3.0714	2.5109	2.5109	3.0714	2.5582	3.1097	3.1097	2.5582	4.9043	4.4165	4.7585	4.9043	4.7585	4.4165
H10	2.1672	1.0985	2.7841	2.1666	4.2186	2.7709	5.2216	2.5109	3.0714		1.7686	3.1101	2.5583	3.0681	2.5076	4.4019	4.7436	3.7780	3.1179	2.5660	6.2051	5.1243	5.4217
H11	2.1672	1.0985	2.7841	2.1666	4.2186	2.7709	5.2216	3.0714	2.5109	1.7686		2.5583	3.1101	2.5076	3.0681	4.7436	4.4019	3.7780	2.5660	3.1179	6.2051	5.4217	5.1243
H12	2.1672	2.7841	1.0985	4.2186	2.1666	5.2216	2.7709	3.0714	2.5109	3.1101	2.5583		1.7686	4.4019	4.7436	3.0681	2.5076	6.2051	5.1243	5.4217	3.7780	3.1179	2.5660
H13	2.1672	2.7841	1.0985	4.2186	2.1666	5.2216	2.7709	2.5109	3.0714	2.5583	3.1101	1.7686		4.7436	4.4019	2.5076	3.0681	6.2051	5.4217	5.1243	3.7780	2.5660	3.1179
H14	2.7828	2.1638	4.2156	1.0971	5.2352	2.1733	6.6254	3.1097	2.5582	3.0681	2.5076	4.4019	4.7436		1.7670	5.4128	5.1163	2.5215	2.5219	3.0813	7.4038	6.9886	6.7606
H15	2.7828	2.1638	4.2156	1.0971	5.2352	2.1733	6.6254	2.5582	3.1097	2.5076	3.0681	4.7436	4.4019	1.7670		5.1163	5.4128	2.5215	3.0813	2.5219	7.4038	6.7606	6.9886
H16	2.7828	4.2156	2.1638	5.2352	1.0971	6.6254	2.1733	2.5582	3.1097	4.4019	4.7436	3.0681	2.5076	5.4128	5.1163		1.7670	7.4038	6.9886	6.7606	2.5215	2.5219	3.0813
H17	2.7828	4.2156	2.1638	5.2352	1.0971	6.6254	2.1733	3.1097	2.5582	4.7436	4.4019	2.5076	3.0681	5.1163	5.4128	1.7670		7.4038	6.7606	6.9886	2.5215	3.0813	2.5219
H18	4.7432	3.5066	6.0437	2.1908	7.3012	1.0943	8.5857	4.9043	4.9043	3.7780	3.7780	6.2051	6.2051	2.5215	2.5215	7.4038	7.4038		1.7757	1.7757	9.4713	8.7172	8.7172
H19	4.2292	2.7949	5.2426	2.1775	6.6429	1.0954	7.7512	4.7585	4.4165	3.1179	2.5660	5.1243	5.4217	2.5219	3.0813	6.9886	6.7606	1.7757		1.7738	8.7172	7.8921	7.6902
H20	4.2292	2.7949	5.2426	2.1775	6.6429	1.0954	7.7512	4.4165	4.7585	2.5660	3.1179	5.4217	5.1243	3.0813	2.5219	6.7606	6.9886	1.7757	1.7738		8.7172	7.6902	7.8921
H21	4.7432	6.0437	3.5066	7.3012	2.1908	8.5857	1.0943	4.9043	4.9043	6.2051	6.2051	3.7780	3.7780	7.4038	7.4038	2.5215	2.5215	9.4713	8.7172	8.7172		1.7757	1.7757
H22	4.2292	5.2426	2.7949	6.6429	2.1775	7.7512	1.0954	4.4165	4.7585	5.1243	5.4217	3.1179	2.5660	6.9886	6.7606	2.5219	3.0813	8.7172	7.8921	7.6902	1.7757		1.7738
H23	4.2292	5.2426	2.7949	6.6429	2.1775	7.7512	1.0954	4.7585	4.4165	5.4217	5.1243	2.5660	3.1179	6.7606	6.9886	3.0813	2.5219	8.7172	7.6902	7.8921	1.7757	1.7738

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.454	C1	C2	H10	109.294
C1	C2	H11	109.294	C1	C3	C5	112.454
C1	C3	H12	109.294	C1	C3	H13	109.294
C2	C1	C3	112.309	C2	C1	H8	109.282
C2	C1	H9	109.282	C2	C4	C6	111.657
C2	C4	H14	109.082	C2	C4	H15	109.082
C3	C1	H8	109.282	C3	C1	H9	109.282
C3	C5	C7	111.657	C3	C5	H16	109.082
C3	C5	H17	109.082	C4	C2	H10	109.217
C4	C2	H11	109.217	C4	C6	H18	111.368
C4	C6	H19	110.252	C4	C6	H20	110.252
C5	C3	H12	109.217	C5	C3	H13	109.217
C5	C7	H21	111.368	C5	C7	H22	110.252
C5	C7	H23	110.252	C6	C4	H14	109.816
C6	C4	H15	109.816	C7	C5	H16	109.816
C7	C5	H17	109.816	H8	C1	H9	107.275
H10	C2	H11	107.227	H12	C3	H13	107.227
H14	C4	H15	107.279	H16	C5	H17	107.279
H18	C6	H19	108.376	H18	C6	H20	108.376
H19	C6	H20	108.126	H21	C7	H22	108.376
H21	C7	H23	108.376	H22	C7	H23	108.126

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.381
2	C	-0.375
3	C	-0.375
4	C	-0.405
5	C	-0.405
6	C	-0.568
7	C	-0.568
8	H	0.190
9	H	0.190
10	H	0.190
11	H	0.190
12	H	0.190
13	H	0.190
14	H	0.195
15	H	0.195
16	H	0.195
17	H	0.195
18	H	0.194
19	H	0.192
20	H	0.192
21	H	0.194
22	H	0.192
23	H	0.192

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	0.023	0.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.736	0.000	0.000
y	0.000	-49.021	0.000
z	0.000	0.000	-48.776

Traceless
	x	y	z
x	1.163	0.000	0.000
y	0.000	-0.765	0.000
z	0.000	0.000	-0.397

Polar
3z²-r²	-0.794
x²-y²	1.285
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	9.397	0.000	0.000
y	0.000	12.892	0.000
z	0.000	0.000	9.535

<r²> (average value of r²) Å²

<r²>	476.160
(<r²>)^1/2	21.821

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: M06-2X/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: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)