CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-276.306174
Energy at 298.15K	-276.323350
Nuclear repulsion energy	320.695424

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 B1B95/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	2996	35.42
2	A	3124	2990	40.78
3	A	3121	2988	41.92
4	A	3118	2984	62.08
5	A	3115	2981	60.12
6	A	3109	2976	11.25
7	A	3088	2956	55.90
8	A	3066	2934	5.13
9	A	3054	2923	8.91
10	A	3049	2918	37.76
11	A	3046	2915	31.13
12	A	3042	2911	76.21
13	A	3041	2910	12.94
14	A	3031	2901	14.95
15	A	3024	2895	10.92
16	A	3017	2887	3.79
17	A	1510	1445	12.03
18	A	1508	1443	7.33
19	A	1502	1438	4.89
20	A	1499	1434	6.05
21	A	1497	1433	1.50
22	A	1492	1428	2.27
23	A	1486	1423	1.37
24	A	1485	1422	0.24
25	A	1475	1412	0.14
26	A	1416	1355	5.28
27	A	1410	1349	4.59
28	A	1407	1347	1.38
29	A	1398	1338	8.39
30	A	1379	1320	4.01
31	A	1368	1310	1.05
32	A	1337	1279	0.09
33	A	1335	1278	0.46
34	A	1314	1257	0.50
35	A	1276	1221	0.48
36	A	1251	1197	1.27
37	A	1202	1150	0.49
38	A	1198	1146	2.28
39	A	1175	1124	1.61
40	A	1099	1052	1.83
41	A	1091	1045	0.32
42	A	1056	1010	0.30
43	A	1036	992	0.71
44	A	974	932	0.44
45	A	960	919	0.87
46	A	922	882	1.66
47	A	914	875	3.08
48	A	906	867	0.15
49	A	837	801	0.69
50	A	784	750	0.23
51	A	731	699	3.45
52	A	466	446	0.20
53	A	427	408	0.03
54	A	393	376	0.05
55	A	302	289	0.00
56	A	293	280	0.04
57	A	249	238	0.00
58	A	239	229	0.00
59	A	219	210	0.01
60	A	141	135	0.01
61	A	124	119	0.00
62	A	79	76	0.01
63	A	55	52	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47693.4 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 45647.4 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 B1B95/cc-pVTZ

A	B	C
0.20670	0.03379	0.03072

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.803	-0.883	-0.034
C2	-1.629	0.031	-0.347
C3	-0.331	-0.574	0.177
C4	0.931	0.184	-0.197
C5	2.202	-0.516	0.253
C6	3.462	0.247	-0.115
C7	-1.879	1.424	0.208
H8	-3.734	-0.484	-0.434
H9	-2.656	-1.878	-0.452
H10	-2.927	-0.993	1.044
H11	-1.542	0.110	-1.434
H12	-0.396	-0.654	1.267
H13	-0.249	-1.598	-0.195
H14	0.961	0.321	-1.282
H15	0.907	1.186	0.234
H16	2.166	-0.663	1.334
H17	2.236	-1.515	-0.185
H18	4.358	-0.273	0.217
H19	3.537	0.381	-1.194
H20	3.467	1.237	0.339
H21	-1.938	1.397	1.297
H22	-1.090	2.121	-0.065
H23	-2.820	1.829	-0.163

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		1.5206	2.5007	3.8871	5.0271	6.3666	2.4976	1.0891	1.0891	1.0908	2.1306	2.7460	2.6576	4.1450	4.2569	5.1586	5.0809	7.1917	6.5682	6.6291	2.7786	3.4588	2.7151
C2	1.5206		1.5251	2.5688	3.9161	5.1005	1.5210	2.1692	2.1698	2.1603	1.0940	2.1433	2.1405	2.7692	2.8469	4.2080	4.1656	6.0213	5.2465	5.2811	2.1601	2.1772	2.1646
C3	2.5007	1.5251		1.5189	2.5347	3.8913	2.5284	3.4592	2.7392	2.7688	2.1291	1.0942	1.0928	2.1450	2.1527	2.7530	2.7577	4.6988	4.2132	4.2103	2.7791	2.8107	3.4764
C4	3.8871	2.5688	1.5189		1.5194	2.5329	3.0984	4.7188	4.1451	4.2200	2.7659	2.1463	2.1373	1.0934	1.0913	2.1420	2.1423	3.4824	2.7969	2.7976	3.4550	2.8026	4.0957
C5	5.0271	3.9161	2.5347	1.5194		1.5178	4.5192	5.9762	5.0946	5.2115	4.1541	2.7921	2.7165	2.1438	2.1385	1.0919	1.0918	2.1699	2.1633	2.1631	4.6788	4.2300	5.5579
C6	6.3666	5.1005	3.8913	2.5329	1.5178		5.4787	7.2401	6.4849	6.6101	5.1763	4.1954	4.1446	2.7600	2.7440	2.1468	2.1473	1.0884	1.0896	1.0895	5.6988	4.9227	6.4779
C7	2.4976	1.5210	2.5284	3.0984	4.5192	5.4787		2.7381	3.4561	2.7639	2.1306	2.7646	3.4580	3.3919	2.7967	4.6890	5.0724	6.4644	5.6910	5.3506	1.0911	1.0877	1.0890
H8	1.0891	2.1692	3.4592	4.7188	5.9762	7.2401	2.7381		1.7622	1.7593	2.4824	3.7506	3.6672	4.8393	4.9780	6.1619	6.0638	8.1214	7.3619	7.4440	3.1245	3.7306	2.5020
H9	1.0891	2.1698	2.7392	4.1451	5.0946	6.4849	3.4561	1.7622		1.7600	2.4813	3.0923	2.4371	4.3139	4.7493	5.2838	4.9127	7.2264	6.6335	6.9149	3.7819	4.3122	3.7215
H10	1.0908	2.1603	2.7688	4.2200	5.2115	6.6101	2.7639	1.7593	1.7600		3.0461	2.5633	3.0124	4.7176	4.4836	5.1114	5.3329	7.3670	6.9768	6.8077	2.5986	3.7818	3.0708
H11	2.1306	1.0940	2.1291	2.7659	4.1541	5.1763	2.1306	2.4824	2.4813	3.0461		3.0323	2.4753	2.5168	3.1528	4.6915	4.2980	6.1387	5.0916	5.4313	3.0457	2.4746	2.4908
H12	2.7460	2.1433	1.0942	2.1463	2.7921	4.1954	2.7646	3.7506	3.0923	2.5633	3.0323		1.7462	3.0477	2.4801	2.5623	3.1266	4.8834	4.7531	4.3996	2.5668	3.1560	3.7532
H13	2.6576	2.1405	1.0928	2.1373	2.7165	4.1446	3.4580	3.6672	2.4371	3.0124	2.4753	1.7462		2.5162	3.0451	3.0072	2.4861	4.8112	4.3871	4.7041	3.7488	3.8157	4.2845
H14	4.1450	2.7692	2.1450	1.0934	2.1438	2.7600	3.3919	4.8393	4.3139	4.7176	2.5168	3.0477	2.5162		1.7459	3.0436	2.4897	3.7599	2.5776	3.1209	4.0268	2.9877	4.2215
H15	4.2569	2.8469	2.1527	1.0913	2.1385	2.7440	2.7967	4.9780	4.7493	4.4836	3.1528	2.4801	3.0451	1.7459		2.4926	3.0392	3.7470	3.0987	2.5619	3.0448	2.2255	3.8029
H16	5.1586	4.2080	2.7530	2.1420	1.0919	2.1468	4.6890	6.1619	5.2838	5.1114	4.6915	2.5623	3.0072	3.0436	2.4926		1.7438	2.4916	3.0598	2.5088	4.5920	4.5066	5.7712
H17	5.0809	4.1656	2.7577	2.1423	1.0918	2.1473	5.0724	6.0638	4.9127	5.3329	4.2980	3.1266	2.4861	2.4897	3.0392	1.7438		2.4913	2.5108	3.0600	5.3011	4.9293	6.0615
H18	7.1917	6.0213	4.6988	3.4824	2.1699	1.0884	6.4644	8.1214	7.2264	7.3670	6.1387	4.8834	4.8112	3.7599	3.7470	2.4916	2.4913		1.7586	1.7586	6.6032	5.9579	7.4892
H19	6.5682	5.2465	4.2132	2.7969	2.1633	1.0896	5.6910	7.3619	6.6335	6.9768	5.0916	4.7531	4.3871	2.5776	3.0987	3.0598	2.5108	1.7586		1.7569	6.1003	5.0703	6.6004
H20	6.6291	5.2811	4.2103	2.7976	2.1631	1.0895	5.3506	7.4440	6.9149	6.8077	5.4313	4.3996	4.7041	3.1209	2.5619	2.5088	3.0600	1.7586	1.7569		5.4913	4.6590	6.3341
H21	2.7786	2.1601	2.7791	3.4550	4.6788	5.6988	1.0911	3.1245	3.7819	2.5986	3.0457	2.5668	3.7488	4.0268	3.0448	4.5920	5.3011	6.6032	6.1003	5.4913		1.7608	1.7596
H22	3.4588	2.1772	2.8107	2.8026	4.2300	4.9227	1.0877	3.7306	4.3122	3.7818	2.4746	3.1560	3.8157	2.9877	2.2255	4.5066	4.9293	5.9579	5.0703	4.6590	1.7608		1.7572
H23	2.7151	2.1646	3.4764	4.0957	5.5579	6.4779	1.0890	2.5020	3.7215	3.0708	2.4908	3.7532	4.2845	4.2215	3.8029	5.7712	6.0615	7.4892	6.6004	6.3341	1.7596	1.7572

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	110.382	C1	C2	C7	110.402
C1	C2	H11	108.045	C2	C1	H8	111.381
C2	C1	H9	111.425	C2	C1	H10	110.563
C2	C3	C4	115.107	C2	C3	H12	108.710
C2	C3	H13	108.569	C2	C7	H21	110.497
C2	C7	H22	112.081	C2	C7	H23	110.978
C3	C2	C7	112.211	C3	C2	H11	107.625
C3	C4	C5	113.079	C3	C4	H14	109.310
C3	C4	H15	110.042	C4	C3	H12	109.363
C4	C3	H13	108.740	C4	C5	C6	113.019
C4	C5	H16	109.137	C4	C5	H17	109.163
C5	C4	H14	109.188	C5	C4	H15	108.887
C5	C6	H18	111.676	C5	C6	H19	111.066
C5	C6	H20	111.055	C6	C5	H16	109.619
C6	C5	H17	109.668	C7	C2	H11	108.020
H8	C1	H9	107.998	H8	C1	H10	107.626
H9	C1	H10	107.681	H12	C3	H13	105.961
H14	C4	H15	106.092	H16	C5	H17	105.991
H18	C6	H19	107.696	H18	C6	H20	107.694
H19	C6	H20	107.464	H21	C7	H22	107.829
H21	C7	H23	107.624	H22	C7	H23	107.653

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B1B95/cc-pVTZ

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: B1B95/cc-pVTZ

States and conformations

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