CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-271.205666
Energy at 298.15K	-271.223085
Nuclear repulsion energy	317.248504

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3759	3069	2.38
2	A	3752	3063	4.72
3	A	3751	3063	3.16
4	A	3751	3063	2.13
5	A	3751	3063	4.16
6	A	3749	3061	0.09
7	A	3732	3047	8.71
8	A	3718	3036	0.04
9	A	3714	3032	1.34
10	A	3638	2971	5.20
11	A	3610	2947	9.21
12	A	3605	2943	1.06
13	A	3602	2941	2.88
14	A	3570	2915	2.14
15	A	3567	2913	2.72
16	A	3566	2912	2.68
17	A	1852	1512	0.23
18	A	1847	1508	2.51
19	A	1845	1507	0.31
20	A	1844	1506	0.65
21	A	1840	1502	0.50
22	A	1839	1501	1.88
23	A	1837	1500	0.24
24	A	1831	1495	0.26
25	A	1824	1489	0.24
26	A	1755	1433	0.02
27	A	1749	1428	0.32
28	A	1743	1423	0.52
29	A	1737	1418	0.03
30	A	1687	1378	6.09
31	A	1652	1349	8.43
32	A	1611	1315	0.27
33	A	1575	1286	0.11
34	A	1558	1272	0.17
35	A	1525	1245	21.32
36	A	1493	1219	1.58
37	A	1436	1172	0.51
38	A	1418	1157	4.03
39	A	1382	1128	1.36
40	A	1305	1066	1.40
41	A	1266	1034	0.07
42	A	1241	1013	0.54
43	A	1229	1003	0.56
44	A	1156	944	0.24
45	A	1142	933	0.70
46	A	1112	908	0.81
47	A	1093	892	1.13
48	A	1077	880	0.93
49	A	975	796	0.71
50	A	929	759	0.04
51	A	849	693	3.70
52	A	541	442	0.39
53	A	488	399	0.02
54	A	459	375	0.12
55	A	340	278	0.02
56	A	334	272	0.01
57	A	261	213	0.00
58	A	251	205	0.00
59	A	235	192	0.00
60	A	150	123	0.02
61	A	140	114	0.01
62	A	88	72	0.00
63	A	60	49	0.00

Unscaled Zero Point Vibrational Energy (zpe) 57216.1 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 46716.9 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 HF/STO-3G

A	B	C
0.20156	0.03286	0.02991

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.830	-0.916	-0.054
C2	-1.644	0.032	-0.348
C3	-0.328	-0.569	0.212
C4	0.947	0.194	-0.211
C5	2.233	-0.510	0.277
C6	3.511	0.245	-0.137
C7	-1.935	1.441	0.217
H8	-3.750	-0.521	-0.473
H9	-2.653	-1.897	-0.486
H10	-2.968	-1.037	1.016
H11	-1.544	0.116	-1.431
H12	-0.384	-0.603	1.299
H13	-0.247	-1.598	-0.134
H14	0.974	0.278	-1.296
H15	0.925	1.205	0.190
H16	2.204	-0.601	1.361
H17	2.266	-1.520	-0.128
H18	4.395	-0.275	0.220
H19	3.577	0.326	-1.218
H20	3.516	1.249	0.279
H21	-2.002	1.414	1.300
H22	-1.156	2.144	-0.059
H23	-2.878	1.815	-0.171

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		1.5464	2.5396	3.9398	5.0897	6.4466	2.5364	1.0858	1.0858	1.0860	2.1488	2.8123	2.6725	4.1758	4.3192	5.2385	5.1316	7.2582	6.6291	6.7132	2.8195	3.4884	2.7348
C2	1.5464		1.5523	2.6003	3.9649	5.1641	1.5458	2.1804	2.1812	2.1812	1.0907	2.1694	2.1579	2.7955	2.8751	4.2586	4.2130	6.0739	5.3016	5.3390	2.1805	2.1871	2.1752
C3	2.5396	1.5523		1.5454	2.5625	3.9399	2.5741	3.4902	2.7669	2.7991	2.1561	1.0885	1.0883	2.1652	2.1721	2.7808	2.7835	4.7322	4.2541	4.2529	2.8140	2.8504	3.5121
C4	3.9398	2.6003	1.5454		1.5454	2.5654	3.1694	4.7583	4.1725	4.2837	2.7747	2.1650	2.1546	1.0884	1.0872	2.1642	2.1646	3.5062	2.8193	2.8198	3.5309	2.8724	4.1543
C5	5.0897	3.9649	2.5625	1.5454		1.5412	4.6029	6.0297	5.1360	5.2798	4.1920	2.8111	2.7387	2.1633	2.1589	1.0885	1.0885	2.1755	2.1772	2.1773	4.7629	4.3186	5.6329
C6	6.4466	5.1641	3.9399	2.5654	1.5412		5.5870	7.3088	6.5349	6.7046	5.2191	4.2370	4.1852	2.7891	2.7775	2.1605	2.1605	1.0860	1.0860	1.0860	5.8156	5.0395	6.5787
C7	2.5364	1.5458	2.5741	3.1694	4.6029	5.5870		2.7603	3.4861	2.8015	2.1506	2.7854	3.4944	3.4791	2.8699	4.7554	5.1515	6.5586	5.8040	5.4549	1.0860	1.0848	1.0858
H8	1.0858	2.1804	3.4902	4.7583	6.0297	7.3088	2.7603		1.7597	1.7594	2.4883	3.8046	3.6807	4.8612	5.0270	6.2307	6.1079	8.1780	7.4133	7.5160	3.1531	3.7417	2.5118
H9	1.0858	2.1812	2.7669	4.1725	5.1360	6.5349	3.4861	1.7597		1.7596	2.4853	3.1635	2.4503	4.3061	4.7832	5.3559	4.9463	7.2667	6.6552	6.9669	3.8178	4.3306	3.7323
H10	1.0860	2.1812	2.7991	4.2837	5.2798	6.7046	2.8015	1.7594	1.7596		3.0577	2.6354	3.0075	4.7556	4.5677	5.2021	5.3793	7.4451	7.0491	6.9147	2.6495	3.8157	3.0910
H11	2.1488	1.0907	2.1561	2.7747	4.1920	5.2191	2.1506	2.4883	2.4853	3.0577		3.0521	2.5103	2.5265	3.1474	4.7283	4.3460	6.1762	5.1294	5.4595	3.0585	2.4791	2.5008
H12	2.8123	2.1694	1.0885	2.1650	2.8111	4.2370	2.7854	3.8046	3.1635	2.6354	3.0521		1.7497	3.0583	2.4926	2.5889	3.1461	4.9103	4.7842	4.4364	2.5859	3.1610	3.7723
H13	2.6725	2.1579	1.0883	2.1546	2.7387	4.1852	3.4944	3.6807	2.4503	3.0075	2.5103	1.7497		2.5216	3.0548	3.0393	2.5137	4.8395	4.4155	4.7362	3.7694	3.8519	4.3096
H14	4.1758	2.7955	2.1652	1.0884	2.1633	2.7891	3.4791	4.8612	4.3061	4.7556	2.5265	3.0583	2.5216		1.7515	3.0569	2.5032	3.7822	2.6046	3.1436	4.1092	3.0905	4.2969
H15	4.3192	2.8751	2.1721	1.0872	2.1589	2.7775	2.8699	5.0270	4.7832	4.5677	3.1474	2.4926	3.0548	1.7515		2.5037	3.0536	3.7724	3.1285	2.5931	3.1374	2.2972	3.8682
H16	5.2385	4.2586	2.7808	2.1642	1.0885	2.1605	4.7554	6.2307	5.3559	5.2021	4.7283	2.5889	3.0393	3.0569	2.5037		1.7514	2.4917	3.0652	2.5127	4.6640	4.5659	5.8319
H17	5.1316	4.2130	2.7835	2.1646	1.0885	2.1605	5.1515	6.1079	4.9463	5.3793	4.3460	3.1461	2.5137	2.5032	3.0536	1.7514		2.4911	2.5132	3.0652	5.3723	5.0146	6.1305
H18	7.2582	6.0739	4.7322	3.5062	2.1755	1.0860	6.5586	8.1780	7.2667	7.4451	6.1762	4.9103	4.8395	3.7822	3.7724	2.4917	2.4911		1.7598	1.7598	6.7036	6.0621	7.5771
H19	6.6291	5.3016	4.2541	2.8193	2.1772	1.0860	5.8040	7.4133	6.6552	7.0491	5.1294	4.7842	4.4155	2.6046	3.1285	3.0652	2.5132	1.7598		1.7591	6.2169	5.2015	6.7065
H20	6.7132	5.3390	4.2529	2.8198	2.1773	1.0860	5.4549	7.5160	6.9669	6.9147	5.4595	4.4364	4.7362	3.1436	2.5931	2.5127	3.0652	1.7598	1.7591		5.6142	4.7696	6.4346
H21	2.8195	2.1805	2.8140	3.5309	4.7629	5.8156	1.0860	3.1531	3.8178	2.6495	3.0585	2.5859	3.7694	4.1092	3.1374	4.6640	5.3723	6.7036	6.2169	5.6142		1.7598	1.7590
H22	3.4884	2.1871	2.8504	2.8724	4.3186	5.0395	1.0848	3.7417	4.3306	3.8157	2.4791	3.1610	3.8519	3.0905	2.2972	4.5659	5.0146	6.0621	5.2015	4.7696	1.7598		1.7560
H23	2.7348	2.1752	3.5121	4.1543	5.6329	6.5787	1.0858	2.5118	3.7323	3.0910	2.5008	3.7723	4.3096	4.2969	3.8682	5.8319	6.1305	7.5771	6.7065	6.4346	1.7590	1.7560

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	110.084	C1	C2	C7	110.218
C1	C2	H11	107.889	C2	C1	H8	110.638
C2	C1	H9	110.705	C2	C1	H10	110.693
C2	C3	C4	114.162	C2	C3	H12	109.215
C2	C3	H13	108.335	C2	C7	H21	110.681
C2	C7	H22	111.276	C2	C7	H23	110.271
C3	C2	C7	112.374	C3	C2	H11	108.060
C3	C4	C5	112.014	C3	C4	H14	109.360
C3	C4	H15	109.971	C4	C3	H12	109.345
C4	C3	H13	108.548	C4	C5	C6	112.433
C4	C5	H16	109.276	C4	C5	H17	109.313
C5	C4	H14	109.209	C5	C4	H15	108.936
C5	C6	H18	110.606	C5	C6	H19	110.746
C5	C6	H20	110.753	C6	C5	H16	109.275
C6	C5	H17	109.277	C7	C2	H11	108.067
H8	C1	H9	108.258	H8	C1	H10	108.217
H9	C1	H10	108.237	H12	C3	H13	106.988
H14	C4	H15	107.230	H16	C5	H17	107.125
H18	C6	H19	108.234	H18	C6	H20	108.232
H19	C6	H20	108.173	H21	C7	H22	108.330
H21	C7	H23	108.182	H22	C7	H23	107.996

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.180
2	C	-0.016
3	C	-0.100
4	C	-0.099
5	C	-0.094
6	C	-0.178
7	C	-0.181
8	H	0.056
9	H	0.056
10	H	0.055
11	H	0.047
12	H	0.048
13	H	0.049
14	H	0.049
15	H	0.050
16	H	0.051
17	H	0.051
18	H	0.057
19	H	0.056
20	H	0.056
21	H	0.055
22	H	0.057
23	H	0.056

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

	x	y	z	Total
	0.005	-0.015	-0.016	0.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.529	-0.191	0.115
y	-0.191	-45.950	0.135
z	0.115	0.135	-45.333

Traceless
	x	y	z
x	-0.888	-0.191	0.115
y	-0.191	-0.019	0.135
z	0.115	0.135	0.907

Polar
3z²-r²	1.813
x²-y²	-0.579
xy	-0.191
xz	0.115
yz	0.135

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

	x	y	z
x	6.418	0.005	0.023
y	0.005	5.368	0.024
z	0.023	0.024	5.140

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/STO-3G

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: HF/STO-3G

States and conformations

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