CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-276.217784
Energy at 298.15K	-276.234839
HF Energy	-276.217784
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	3007	45.52
2	A	3059	2999	54.19
3	A	3056	2996	60.95
4	A	3055	2995	102.47
5	A	3052	2992	59.68
6	A	3046	2986	6.25
7	A	3022	2963	68.76
8	A	2997	2938	2.53
9	A	2987	2929	14.81
10	A	2983	2925	13.72
11	A	2983	2924	64.52
12	A	2977	2918	48.36
13	A	2971	2913	73.17
14	A	2961	2903	8.20
15	A	2953	2895	14.80
16	A	2947	2889	8.13
17	A	1514	1485	11.26
18	A	1512	1483	0.75
19	A	1508	1478	2.52
20	A	1503	1474	5.35
21	A	1501	1471	0.43
22	A	1497	1467	1.68
23	A	1491	1462	1.02
24	A	1487	1458	0.30
25	A	1479	1450	0.11
26	A	1420	1392	3.02
27	A	1411	1383	1.26
28	A	1400	1372	3.98
29	A	1392	1365	0.71
30	A	1373	1346	4.89
31	A	1360	1333	3.90
32	A	1332	1306	0.21
33	A	1327	1301	0.27
34	A	1311	1285	0.84
35	A	1270	1245	4.64
36	A	1245	1220	1.83
37	A	1192	1169	0.11
38	A	1181	1158	4.02
39	A	1153	1130	1.34
40	A	1079	1058	2.24
41	A	1056	1035	0.15
42	A	1036	1016	0.52
43	A	1019	999	0.72
44	A	959	940	0.07
45	A	942	923	0.34
46	A	923	905	1.53
47	A	909	891	1.98
48	A	895	877	1.50
49	A	816	800	0.82
50	A	783	767	0.19
51	A	730	715	3.20
52	A	475	465	0.32
53	A	434	426	0.05
54	A	403	396	0.08
55	A	302	296	0.00
56	A	298	292	0.04
57	A	252	247	0.00
58	A	243	238	0.00
59	A	220	216	0.02
60	A	142	139	0.01
61	A	122	120	0.01
62	A	73	72	0.01
63	A	48	47	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47063.9 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 46141.5 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 B97D3/6-31G*

A	B	C
0.20210	0.03304	0.03001

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.834	-0.897	-0.035
C2	-1.647	0.030	-0.349
C3	-0.333	-0.578	0.184
C4	0.942	0.192	-0.189
C5	2.229	-0.526	0.245
C6	3.501	0.251	-0.116
C7	-1.905	1.441	0.207
H8	-3.773	-0.497	-0.445
H9	-2.679	-1.902	-0.456
H10	-2.964	-1.007	1.054
H11	-1.558	0.108	-1.448
H12	-0.399	-0.664	1.283
H13	-0.245	-1.611	-0.197
H14	0.966	0.352	-1.282
H15	0.924	1.196	0.266
H16	2.197	-0.697	1.335
H17	2.260	-1.526	-0.220
H18	4.407	-0.285	0.206
H19	3.572	0.409	-1.203
H20	3.508	1.242	0.364
H21	-1.956	1.421	1.307
H22	-1.115	2.148	-0.081
H23	-2.862	1.840	-0.164

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		1.5379	2.5302	3.9327	5.0834	6.4385	2.5271	1.1006	1.1006	1.1020	2.1526	2.7782	2.6896	4.1898	4.3122	5.2173	5.1359	7.2703	6.6410	6.7050	2.8189	3.4968	2.7408
C2	1.5379		1.5427	2.5992	3.9602	5.1585	1.5381	2.1922	2.1931	2.1851	1.1056	2.1684	2.1634	2.7940	2.8898	4.2590	4.2080	6.0876	5.3024	5.3440	2.1844	2.1999	2.1878
C3	2.5302	1.5427		1.5358	2.5629	3.9344	2.5592	3.4979	2.7688	2.8040	2.1523	1.1052	1.1042	2.1684	2.1763	2.7821	2.7906	4.7491	4.2601	4.2548	2.8092	2.8480	3.5163
C4	3.9327	2.5992	1.5358		1.5363	2.5610	3.1343	4.7720	4.1918	4.2708	2.8000	2.1682	2.1592	1.1046	1.1023	2.1656	2.1661	3.5198	2.8271	2.8275	3.4850	2.8398	4.1454
C5	5.0834	3.9602	2.5629	1.5363		1.5343	4.5783	6.0412	5.1450	5.2770	4.1959	2.8288	2.7374	2.1672	2.1603	1.1036	1.1034	2.1921	2.1860	2.1859	4.7355	4.2933	5.6283
C6	6.4385	5.1585	3.9344	2.5610	1.5343		5.5456	7.3200	6.5536	6.6895	5.2335	4.2437	4.1846	2.7921	2.7712	2.1695	2.1699	1.1002	1.1012	1.1012	5.7595	4.9906	6.5586
C7	2.5271	1.5381	2.5592	3.1343	4.5783	5.5456		2.7689	3.4949	2.7980	2.1526	2.8031	3.4975	3.4133	2.8411	4.7617	5.1322	6.5440	5.7494	5.4199	1.1022	1.0990	1.1005
H8	1.1006	2.1922	3.4979	4.7720	6.0412	7.3200	2.7689		1.7810	1.7781	2.5055	3.7945	3.7076	4.8870	5.0436	6.2327	6.1247	8.2085	7.4394	7.5298	3.1705	3.7672	2.5243
H9	1.1006	2.1931	2.7688	4.1918	5.1450	6.5536	3.4949	1.7810		1.7786	2.5063	3.1238	2.4647	4.3648	4.8069	5.3324	4.9594	7.2983	6.7065	6.9889	3.8310	4.3576	3.7585
H10	1.1020	2.1851	2.8040	4.2708	5.2770	6.6895	2.7980	1.7781	1.7786		3.0785	2.5977	3.0528	4.7697	4.5378	5.1776	5.4024	7.4546	7.0582	6.8865	2.6408	3.8286	3.0983
H11	2.1526	1.1056	2.1523	2.8000	4.1959	5.2335	2.1526	2.5055	2.5063	3.0785		3.0655	2.4984	2.5414	3.2067	4.7423	4.3309	6.2021	5.1446	5.4988	3.0777	2.4945	2.5196
H12	2.7782	2.1684	1.1052	2.1682	2.8288	4.2437	2.8031	3.7945	3.1238	2.5977	3.0655		1.7643	3.0787	2.4992	2.5967	3.1746	4.9402	4.8070	4.4438	2.6014	3.2059	3.7985
H13	2.6896	2.1634	1.1042	2.1592	2.7374	4.1846	3.4975	3.7076	2.4647	3.0528	2.4984	1.7643		2.5491	3.0761	3.0242	2.5074	4.8544	4.4347	4.7482	3.7920	3.8595	4.3310
H14	4.1898	2.7940	2.1684	1.1046	2.1672	2.7921	3.4133	4.8870	4.3648	4.7697	2.5414	3.0787	2.5491		1.7642	3.0764	2.5156	3.8020	2.6074	3.1568	4.0482	2.9998	4.2569
H15	4.3122	2.8898	2.1763	1.1023	2.1603	2.7712	2.8411	5.0436	4.8069	4.5378	3.2067	2.4992	3.0761	1.7642		2.5192	3.0710	3.7848	3.1287	2.5863	3.0707	2.2769	3.8645
H16	5.2173	4.2590	2.7821	2.1656	1.1036	2.1695	4.7617	6.2327	5.3324	5.1776	4.7423	2.5967	3.0242	3.0764	2.5192		1.7633	2.5162	3.0919	2.5346	4.6614	4.5897	5.8544
H17	5.1359	4.2080	2.7906	2.1661	1.1034	2.1699	5.1322	6.1247	4.9594	5.4024	4.3309	3.1746	2.5074	2.5156	3.0710	1.7633		2.5158	2.5362	3.0920	5.3658	4.9906	6.1295
H18	7.2703	6.0876	4.7491	3.5198	2.1921	1.1002	6.5440	8.2085	7.2983	7.4546	6.2021	4.9402	4.8544	3.8020	3.7848	2.5162	2.5158		1.7786	1.7785	6.6787	6.0405	7.5819
H19	6.6410	5.3024	4.2601	2.8271	2.1860	1.1012	5.7494	7.4394	6.7065	7.0582	5.1446	4.8070	4.4347	2.6074	3.1287	3.0919	2.5362	1.7786		1.7761	6.1549	5.1231	6.6724
H20	6.7050	5.3440	4.2548	2.8275	2.1859	1.1012	5.4199	7.5298	6.9889	6.8865	5.4988	4.4438	4.7482	3.1568	2.5863	2.5346	3.0920	1.7785	1.7761		5.5478	4.7321	6.4199
H21	2.8189	2.1844	2.8092	3.4850	4.7355	5.7595	1.1022	3.1705	3.8310	2.6408	3.0777	2.6014	3.7920	4.0482	3.0707	4.6614	5.3658	6.6787	6.1549	5.5478		1.7789	1.7783
H22	3.4968	2.1999	2.8480	2.8398	4.2933	4.9906	1.0990	3.7672	4.3576	3.8286	2.4945	3.2059	3.8595	2.9998	2.2769	4.5897	4.9906	6.0405	5.1231	4.7321	1.7789		1.7757
H23	2.7408	2.1878	3.5163	4.1454	5.6283	6.5586	1.1005	2.5243	3.7585	3.0983	2.5196	3.7985	4.3310	4.2569	3.8645	5.8544	6.1295	7.5819	6.6724	6.4199	1.7783	1.7757

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	111.105	C1	C2	C7	110.464
C1	C2	H11	107.681	C2	C1	H8	111.759
C2	C1	H9	111.477	C2	C1	H10	110.628
C2	C3	C4	115.673	C2	C3	H12	108.567
C2	C3	H13	108.904	C2	C7	H21	110.491
C2	C7	H22	112.346	C2	C7	H23	111.306
C3	C2	C7	112.259	C3	C2	H11	107.438
C3	C4	C5	114.073	C3	C4	H14	108.958
C3	C4	H15	109.908	C4	C3	H12	109.085
C4	C3	H13	108.215	C4	C5	C6	113.840
C4	C5	H16	108.902	C4	C5	H17	108.832
C5	C4	H14	108.975	C5	C4	H15	108.521
C5	C6	H18	112.128	C5	C6	H19	111.116
C5	C6	H20	111.124	C6	C5	H16	109.480
C6	C5	H17	109.512	C7	C2	H11	107.678
H8	C1	H9	107.703	H8	C1	H10	107.512
H9	C1	H10	107.565	H12	C3	H13	105.965
H14	C4	H15	106.100	H16	C5	H17	105.974
H18	C6	H19	107.455	H18	C6	H20	107.462
H19	C6	H20	107.326	H21	C7	H22	107.619
H21	C7	H23	107.547	H22	C7	H23	107.317

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.453
2	C	-0.076
3	C	-0.254
4	C	-0.262
5	C	-0.259
6	C	-0.454
7	C	-0.456
8	H	0.143
9	H	0.143
10	H	0.142
11	H	0.124
12	H	0.127
13	H	0.129
14	H	0.130
15	H	0.137
16	H	0.135
17	H	0.135
18	H	0.146
19	H	0.145
20	H	0.145
21	H	0.141
22	H	0.150
23	H	0.143

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

	x	y	z	Total
	0.025	-0.012	-0.049	0.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.771	-0.291	0.247
y	-0.291	-48.213	0.211
z	0.247	0.211	-47.427

Traceless
	x	y	z
x	-0.951	-0.291	0.247
y	-0.291	-0.113	0.211
z	0.247	0.211	1.065

Polar
3z²-r²	2.129
x²-y²	-0.559
xy	-0.291
xz	0.247
yz	0.211

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

	x	y	z
x	13.634	0.029	0.024
y	0.029	10.870	-0.005
z	0.024	-0.005	10.142

<r²> (average value of r²) Å²

<r²>	387.686
(<r²>)^1/2	19.690

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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