CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

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

	hartrees
Energy at 0K	-274.749578
Energy at 298.15K	-274.766993
HF Energy	-274.749578
Nuclear repulsion energy	318.106322

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	A	3159	2993	27.72
2	A	3149	2983	31.92
3	A	3143	2977	20.09
4	A	3120	2955	27.61
5	A	3117	2953	27.99
6	A	3108	2944	58.31
7	A	3102	2938	3.01
8	A	3083	2920	2.22
9	A	3076	2914	3.46
10	A	3073	2911	13.78
11	A	3059	2897	4.36
12	A	3052	2891	7.97
13	A	3048	2887	43.00
14	A	3040	2879	14.36
15	A	3035	2875	7.62
16	A	3025	2866	1.25
17	A	1580	1497	19.00
18	A	1572	1489	6.61
19	A	1569	1486	5.79
20	A	1566	1483	5.86
21	A	1562	1479	9.78
22	A	1556	1474	1.77
23	A	1553	1471	1.08
24	A	1543	1461	0.25
25	A	1537	1456	0.32
26	A	1475	1397	9.26
27	A	1461	1384	5.06
28	A	1457	1380	15.41
29	A	1416	1342	1.60
30	A	1408	1333	3.91
31	A	1405	1331	2.34
32	A	1379	1306	0.25
33	A	1369	1296	0.31
34	A	1357	1285	0.98
35	A	1324	1254	0.51
36	A	1291	1223	1.40
37	A	1234	1169	0.15
38	A	1224	1160	5.78
39	A	1189	1126	1.34
40	A	1118	1059	9.47
41	A	1084	1027	1.22
42	A	1079	1022	0.86
43	A	1041	986	1.25
44	A	1002	949	0.03
45	A	981	929	0.80
46	A	970	919	2.26
47	A	949	899	3.20
48	A	922	873	4.11
49	A	843	799	1.45
50	A	810	767	0.21
51	A	747	708	5.82
52	A	493	467	0.34
53	A	451	427	0.22
54	A	423	401	0.09
55	A	321	304	0.02
56	A	315	298	0.05
57	A	281	266	0.01
58	A	260	246	0.01
59	A	230	217	0.00
60	A	150	142	0.00
61	A	133	126	0.04
62	A	83	78	0.01
63	A	33	31	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48564.6 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 46000.4 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
0.20277	0.03338	0.03034

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.837	-0.875	-0.024
C2	-1.639	0.031	-0.370
C3	-0.338	-0.595	0.175
C4	0.935	0.189	-0.198
C5	2.216	-0.540	0.253
C6	3.483	0.258	-0.112
C7	-1.868	1.438	0.214
H8	-3.770	-0.457	-0.418
H9	-2.703	-1.879	-0.441
H10	-2.931	-0.961	1.065
H11	-1.554	0.108	-1.463
H12	-0.415	-0.666	1.270
H13	-0.247	-1.619	-0.213
H14	0.967	0.334	-1.287
H15	0.912	1.183	0.264
H16	2.177	-0.697	1.338
H17	2.252	-1.530	-0.219
H18	4.390	-0.266	0.205
H19	3.535	0.412	-1.196
H20	3.465	1.241	0.371
H21	-1.908	1.379	1.309
H22	-1.067	2.127	-0.068
H23	-2.818	1.852	-0.143

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		1.5411	2.5232	3.9235	5.0724	6.4218	2.5188	1.0953	1.0953	1.0970	2.1640	2.7547	2.7014	4.1862	4.2873	5.1988	5.1353	7.2560	6.6057	6.6599	2.7787	3.4851	2.7292
C2	1.5411		1.5434	2.5850	3.9470	5.1337	1.5409	2.1864	2.1870	2.1709	1.0989	2.1620	2.1642	2.7789	2.8709	4.2435	4.1955	6.0633	5.2535	5.2979	2.1704	2.1938	2.1809
C3	2.5232	1.5434		1.5407	2.5559	3.9254	2.5450	3.4859	2.7606	2.7664	2.1576	1.1001	1.0991	2.1681	2.1756	2.7723	2.7815	4.7387	4.2297	4.2274	2.7660	2.8284	3.4982
C4	3.9235	2.5850	1.5407		1.5413	2.5502	3.0970	4.7544	4.1916	4.2270	2.7931	2.1699	2.1605	1.0990	1.0973	2.1646	2.1653	3.5073	2.7935	2.7985	3.4317	2.7899	4.1052
C5	5.0724	3.9470	2.5559	1.5413		1.5411	4.5385	6.0245	5.1452	5.2283	4.1927	2.8235	2.7300	2.1673	2.1610	1.0972	1.0972	2.1907	2.1779	2.1782	4.6704	4.2422	5.5873
C6	6.4218	5.1337	3.9254	2.5502	1.5411		5.4896	7.2946	6.5528	6.6344	5.2169	4.2376	4.1775	2.7782	2.7578	2.1733	2.1734	1.0943	1.0953	1.0954	5.6873	4.9191	6.4990
C7	2.5188	1.5409	2.5450	3.0970	4.5385	5.4896		2.7579	3.4823	2.7584	2.1635	2.7666	3.4866	3.3928	2.7929	4.7097	5.0966	6.4857	5.6778	5.3394	1.0971	1.0939	1.0955
H8	1.0953	2.1864	3.4859	4.7544	6.0245	7.2946	2.7579		1.7782	1.7771	2.5144	3.7618	3.7151	4.8800	5.0081	6.2052	6.1204	8.1854	7.3975	7.4734	3.1335	3.7555	2.5123
H9	1.0953	2.1870	2.7606	4.1916	5.1452	6.5528	3.4823	1.7782		1.7783	2.5125	3.1036	2.4795	4.3675	4.7901	5.3264	4.9723	7.3019	6.6879	6.9596	3.7826	4.3430	3.7443
H10	1.0970	2.1709	2.7664	4.2270	5.2283	6.6344	2.7584	1.7771	1.7783		3.0711	2.5420	3.0447	4.7331	4.4737	5.1219	5.3702	7.4037	6.9863	6.8003	2.5656	3.7810	3.0636
H11	2.1640	1.0989	2.1576	2.7931	4.1927	5.2169	2.1635	2.5144	2.5125	3.0711		3.0602	2.5004	2.5365	3.1973	4.7339	4.3264	6.1842	5.1049	5.4624	3.0702	2.5017	2.5257
H12	2.7547	2.1620	1.1001	2.1699	2.8235	4.2376	2.7666	3.7618	3.1036	2.5420	3.0602		1.7709	3.0733	2.4885	2.5923	3.1739	4.9369	4.7792	4.4156	2.5330	3.1650	3.7564
H13	2.7014	2.1642	1.0991	2.1605	2.7300	4.1775	3.4866	3.7151	2.4795	3.0447	2.5004	1.7709		2.5378	3.0706	3.0222	2.5013	4.8484	4.4043	4.7229	3.7506	3.8376	4.3196
H14	4.1862	2.7789	2.1681	1.0990	2.1673	2.7782	3.3928	4.8800	4.3675	4.7331	2.5365	3.0733	2.5378		1.7699	3.0689	2.5036	3.7819	2.5713	3.1332	4.0125	2.9729	4.2347
H15	4.2873	2.8709	2.1756	1.0973	2.1610	2.7578	2.7929	5.0081	4.7901	4.4737	3.1973	2.4885	3.0706	1.7699		2.5072	3.0644	3.7675	3.0991	2.5555	3.0146	2.2180	3.8113
H16	5.1988	4.2435	2.7723	2.1646	1.0972	2.1733	4.7097	6.2052	5.3264	5.1219	4.7339	2.5923	3.0222	3.0689	2.5072		1.7673	2.5231	3.0814	2.5199	4.5823	4.5247	5.7992
H17	5.1353	4.1955	2.7815	2.1653	1.0972	2.1734	5.0966	6.1204	4.9723	5.3702	4.3264	3.1739	2.5013	2.5036	3.0644	1.7673		2.5188	2.5242	3.0817	5.3017	4.9411	6.0947
H18	7.2560	6.0633	4.7387	3.5073	2.1907	1.0943	6.4857	8.1854	7.3019	7.4037	6.1842	4.9369	4.8484	3.7819	3.7675	2.5231	2.5188		1.7753	1.7758	6.6022	5.9646	7.5198
H19	6.6057	5.2535	4.2297	2.7935	2.1779	1.0953	5.6778	7.3975	6.6879	6.9863	5.1049	4.7792	4.4043	2.5713	3.0991	3.0814	2.5242	1.7753		1.7741	6.0697	5.0391	6.5982
H20	6.6599	5.2979	4.2274	2.7985	2.1782	1.0954	5.3394	7.4734	6.9596	6.8003	5.4624	4.4156	4.7229	3.1332	2.5555	2.5199	3.0817	1.7758	1.7741		5.4566	4.6389	6.3332
H21	2.7787	2.1704	2.7660	3.4317	4.6704	5.6873	1.0971	3.1335	3.7826	2.5656	3.0702	2.5330	3.7506	4.0125	3.0146	4.5823	5.3017	6.6022	6.0697	5.4566		1.7788	1.7775
H22	3.4851	2.1938	2.8284	2.7899	4.2422	4.9191	1.0939	3.7555	4.3430	3.7810	2.5017	3.1650	3.8376	2.9729	2.2180	4.5247	4.9411	5.9646	5.0391	4.6389	1.7788		1.7735
H23	2.7292	2.1809	3.4982	4.1052	5.5873	6.4990	1.0955	2.5123	3.7443	3.0636	2.5257	3.7564	4.3196	4.2347	3.8113	5.7992	6.0947	7.5198	6.5982	6.3332	1.7775	1.7735

picture of 2-methylhexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.772	C1	C2	C7	109.624
C1	C2	H11	108.953	C2	C1	H8	110.927
C2	C1	H9	110.966	C2	C1	H10	109.604
C2	C3	C4	113.895	C2	C3	H12	108.582
C2	C3	H13	108.809	C2	C7	H21	109.572
C2	C7	H22	111.616	C2	C7	H23	110.490
C3	C2	C7	111.207	C3	C2	H11	108.306
C3	C4	C5	112.053	C3	C4	H14	109.296
C3	C4	H15	109.988	C4	C3	H12	109.374
C4	C3	H13	108.705	C4	C5	C6	111.651
C4	C5	H16	109.086	C4	C5	H17	109.141
C5	C4	H14	109.193	C5	C4	H15	108.804
C5	C6	H18	111.334	C5	C6	H19	110.255
C5	C6	H20	110.272	C6	C5	H16	109.781
C6	C5	H17	109.791	C7	C2	H11	108.935
H8	C1	H9	108.536	H8	C1	H10	108.315
H9	C1	H10	108.415	H12	C3	H13	107.271
H14	C4	H15	107.391	H16	C5	H17	107.287
H18	C6	H19	108.351	H18	C6	H20	108.385
H19	C6	H20	108.154	H21	C7	H22	108.555
H21	C7	H23	108.325	H22	C7	H23	108.199

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.534
2	C	-0.291
3	C	-0.343
4	C	-0.383
5	C	-0.403
6	C	-0.568
7	C	-0.539
8	H	0.190
9	H	0.191
10	H	0.187
11	H	0.197
12	H	0.184
13	H	0.189
14	H	0.189
15	H	0.194
16	H	0.195
17	H	0.194
18	H	0.194
19	H	0.192
20	H	0.192
21	H	0.186
22	H	0.195
23	H	0.191

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.016	-0.005	-0.032	0.036
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.857	-0.215	0.166
y	-0.215	-48.676	0.195
z	0.166	0.195	-48.105

Traceless
	x	y	z
x	-0.467	-0.215	0.166
y	-0.215	-0.195	0.195
z	0.166	0.195	0.662

Polar
3z²-r²	1.324
x²-y²	-0.182
xy	-0.215
xz	0.166
yz	0.195

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

	x	y	z
x	12.301	0.016	0.017
y	0.016	9.894	0.011
z	0.017	0.011	9.331

<r²> (average value of r²) Å²

<r²>	384.109
(<r²>)^1/2	19.599

All results from a given calculation for C₇H₁₆ (2-methylhexane)

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 (2-methylhexane)

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

States and conformations

All results from a given calculation for C₇H₁₆ (2-methylhexane)