CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-274.420757
Energy at 298.15K	-274.438509
Nuclear repulsion energy	318.466517

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	2955	49.62
2	A	3241	2943	87.63
3	A	3241	2943	51.51
4	A	3240	2942	160.20
5	A	3237	2939	40.23
6	A	3229	2932	4.71
7	A	3213	2918	53.29
8	A	3186	2893	2.25
9	A	3181	2888	6.26
10	A	3170	2879	7.96
11	A	3169	2878	51.61
12	A	3163	2872	101.64
13	A	3161	2870	48.65
14	A	3155	2865	10.01
15	A	3147	2858	11.84
16	A	3142	2853	9.03
17	A	1611	1462	9.96
18	A	1609	1461	4.28
19	A	1602	1454	3.22
20	A	1599	1452	0.27
21	A	1595	1448	3.70
22	A	1594	1447	3.06
23	A	1589	1443	0.69
24	A	1587	1441	0.88
25	A	1581	1436	0.16
26	A	1543	1401	0.66
27	A	1530	1389	3.41
28	A	1526	1386	4.59
29	A	1520	1380	4.36
30	A	1499	1361	3.68
31	A	1476	1340	1.65
32	A	1446	1313	0.11
33	A	1433	1301	0.36
34	A	1417	1286	0.33
35	A	1374	1248	4.15
36	A	1347	1223	1.39
37	A	1296	1177	0.16
38	A	1284	1166	3.10
39	A	1253	1137	1.29
40	A	1168	1061	1.26
41	A	1142	1037	0.18
42	A	1115	1012	0.26
43	A	1099	998	0.36
44	A	1033	938	0.08
45	A	1020	926	0.23
46	A	992	901	0.72
47	A	980	890	0.97
48	A	965	876	0.88
49	A	877	796	0.60
50	A	841	764	0.04
51	A	786	714	1.95
52	A	513	466	0.22
53	A	465	423	0.01
54	A	438	398	0.06
55	A	327	297	0.01
56	A	319	290	0.01
57	A	274	249	0.00
58	A	263	239	0.01
59	A	240	218	0.00
60	A	153	139	0.00
61	A	136	124	0.01
62	A	93	84	0.01
63	A	62	56	0.00

Unscaled Zero Point Vibrational Energy (zpe) 50369.7 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 45735.7 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/cc-pVDZ

A	B	C
0.20393	0.03318	0.03018

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.811	-0.911	-0.044
C2	-1.640	0.030	-0.341
C3	-0.327	-0.561	0.193
C4	0.943	0.195	-0.197
C5	2.222	-0.510	0.256
C6	3.494	0.244	-0.123
C7	-1.926	1.432	0.207
H8	-3.745	-0.524	-0.459
H9	-2.642	-1.902	-0.470
H10	-2.952	-1.033	1.035
H11	-1.548	0.110	-1.431
H12	-0.386	-0.632	1.287
H13	-0.243	-1.591	-0.171
H14	0.970	0.321	-1.286
H15	0.928	1.203	0.228
H16	2.192	-0.647	1.343
H17	2.254	-1.516	-0.176
H18	4.386	-0.289	0.215
H19	3.572	0.367	-1.207
H20	3.512	1.241	0.325
H21	-1.988	1.419	1.300
H22	-1.155	2.150	-0.076
H23	-2.879	1.809	-0.174

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		1.5312	2.5190	3.9165	5.0573	6.4098	2.5164	1.0928	1.0928	1.0944	2.1355	2.7795	2.6596	4.1655	4.3038	5.1984	5.1021	7.2277	6.6122	6.6889	2.8127	3.4800	2.7238
C2	1.5312		1.5357	2.5926	3.9449	5.1429	1.5315	2.1795	2.1811	2.1780	1.0971	2.1585	2.1469	2.7906	2.8801	4.2405	4.1927	6.0596	5.2939	5.3340	2.1773	2.1903	2.1738
C3	2.5190	1.5357		1.5292	2.5504	3.9178	2.5552	3.4791	2.7564	2.7964	2.1401	1.0971	1.0954	2.1559	2.1658	2.7710	2.7765	4.7208	4.2455	4.2432	2.8112	2.8473	3.5018
C4	3.9165	2.5926	1.5292		1.5287	2.5520	3.1508	4.7499	4.1628	4.2659	2.7819	2.1567	2.1437	1.0965	1.0941	2.1541	2.1550	3.5005	2.8211	2.8221	3.5112	2.8703	4.1489
C5	5.0573	3.9449	2.5504	1.5287		1.5264	4.5804	6.0090	5.1112	5.2582	4.1768	2.8066	2.7247	2.1534	2.1468	1.0954	1.0953	2.1754	2.1755	2.1758	4.7465	4.3112	5.6194
C6	6.4098	5.1429	3.9178	2.5520	1.5264		5.5587	7.2867	6.5097	6.6723	5.2108	4.2199	4.1626	2.7801	2.7615	2.1531	2.1531	1.0925	1.0935	1.0935	5.7838	5.0246	6.5622
C7	2.5164	1.5315	2.5552	3.1508	4.5804	5.5587		2.7519	3.4768	2.7949	2.1383	2.7925	3.4803	3.4419	2.8639	4.7516	5.1291	6.5423	5.7759	5.4430	1.0948	1.0912	1.0928
H8	1.0928	2.1795	3.4791	4.7499	6.0090	7.2867	2.7519		1.7653	1.7657	2.4840	3.7864	3.6720	4.8602	5.0288	6.2056	6.0863	8.1614	7.4082	7.5091	3.1551	3.7419	2.5046
H9	1.0928	2.1811	2.7564	4.1628	5.1112	6.5097	3.4768	1.7653		1.7660	2.4837	3.1289	2.4381	4.3191	4.7834	5.3139	4.9198	7.2431	6.6561	6.9560	3.8205	4.3347	3.7309
H10	1.0944	2.1780	2.7964	4.2659	5.2582	6.6723	2.7949	1.7657	1.7660		3.0589	2.6093	3.0178	4.7537	4.5506	5.1682	5.3665	7.4207	7.0388	6.8889	2.6481	3.8200	3.0890
H11	2.1355	1.0971	2.1401	2.7819	4.1768	5.2108	2.1383	2.4840	2.4837	3.0589		3.0474	2.4868	2.5310	3.1750	4.7182	4.3214	6.1711	5.1314	5.4746	3.0601	2.4804	2.4974
H12	2.7795	2.1585	1.0971	2.1567	2.8066	4.2199	2.7925	3.7864	3.1289	2.6093	3.0474		1.7505	3.0599	2.4935	2.5793	3.1445	4.9024	4.7832	4.4302	2.6026	3.1917	3.7823
H13	2.6596	2.1469	1.0954	2.1437	2.7247	4.1626	3.4803	3.6720	2.4381	3.0178	2.4868	1.7505		2.5233	3.0554	3.0187	2.4974	4.8233	4.4106	4.7287	3.7773	3.8513	4.3019
H14	4.1655	2.7906	2.1559	1.0965	2.1534	2.7801	3.4419	4.8602	4.3191	4.7537	2.5310	3.0599	2.5233		1.7520	3.0565	2.5011	3.7808	2.6037	3.1471	4.0785	3.0529	4.2730
H15	4.3038	2.8801	2.1658	1.0941	2.1468	2.7615	2.8639	5.0288	4.7834	4.5506	3.1750	2.4935	3.0554	1.7520		2.5031	3.0516	3.7656	3.1217	2.5858	3.1142	2.3082	3.8758
H16	5.1984	4.2405	2.7710	2.1541	1.0954	2.1531	4.7516	6.2056	5.3139	5.1682	4.7182	2.5793	3.0187	3.0565	2.5031		1.7506	2.4918	3.0711	2.5180	4.6631	4.5870	5.8353
H17	5.1021	4.1927	2.7765	2.1550	1.0953	2.1531	5.1291	6.0863	4.9198	5.3665	4.3214	3.1445	2.4974	2.5011	3.0516	1.7506		2.4906	2.5189	3.0713	5.3647	5.0065	6.1152
H18	7.2277	6.0596	4.7208	3.5005	2.1754	1.0925	6.5423	8.1614	7.2431	7.4207	6.1711	4.9024	4.8233	3.7808	3.7656	2.4918	2.4906		1.7651	1.7650	6.6867	6.0605	7.5713
H19	6.6122	5.2939	4.2455	2.8211	2.1755	1.0935	5.7759	7.4082	6.6561	7.0388	5.1314	4.7832	4.4106	2.6037	3.1217	3.0711	2.5189	1.7651		1.7649	6.1884	5.1767	6.6899
H20	6.6889	5.3340	4.2432	2.8221	2.1758	1.0935	5.4430	7.5091	6.9560	6.8889	5.4746	4.4302	4.7287	3.1471	2.5858	2.5180	3.0713	1.7650	1.7649		5.5881	4.7715	6.4354
H21	2.8127	2.1773	2.8112	3.5112	4.7465	5.7838	1.0948	3.1551	3.8205	2.6481	3.0601	2.6026	3.7773	4.0785	3.1142	4.6631	5.3647	6.6867	6.1884	5.5881		1.7662	1.7658
H22	3.4800	2.1903	2.8473	2.8703	4.3112	5.0246	1.0912	3.7419	4.3347	3.8200	2.4804	3.1917	3.8513	3.0529	2.3082	4.5870	5.0065	6.0605	5.1767	4.7715	1.7662		1.7600
H23	2.7238	2.1738	3.5018	4.1489	5.6194	6.5622	1.0928	2.5046	3.7309	3.0890	2.4974	3.7823	4.3019	4.2730	3.8758	5.8353	6.1152	7.5713	6.6899	6.4354	1.7658	1.7600

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	110.441	C1	C2	C7	110.496
C1	C2	H11	107.535	C2	C1	H8	111.220
C2	C1	H9	111.349	C2	C1	H10	111.006
C2	C3	C4	115.536	C2	C3	H12	109.004
C2	C3	H13	108.204	C2	C7	H21	110.907
C2	C7	H22	112.169	C2	C7	H23	110.748
C3	C2	C7	112.832	C3	C2	H11	107.585
C3	C4	C5	113.035	C3	C4	H14	109.284
C3	C4	H15	110.202	C4	C3	H12	109.311
C4	C3	H13	108.394	C4	C5	C6	113.305
C4	C5	H16	109.235	C4	C5	H17	109.318
C5	C4	H14	109.119	C5	C4	H15	108.748
C5	C6	H18	111.257	C5	C6	H19	111.193
C5	C6	H20	111.222	C6	C5	H16	109.313
C6	C5	H17	109.323	C7	C2	H11	107.730
H8	C1	H9	107.745	H8	C1	H10	107.661
H9	C1	H10	107.686	H12	C3	H13	105.961
H14	C4	H15	106.220	H16	C5	H17	106.095
H18	C6	H19	107.696	H18	C6	H20	107.690
H19	C6	H20	107.603	H21	C7	H22	107.796
H21	C7	H23	107.641	H22	C7	H23	107.385

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.019
2	C	-0.228
3	C	-0.011
4	C	-0.056
5	C	-0.086
6	C	-0.022
7	C	0.009
8	H	0.026
9	H	0.025
10	H	0.023
11	H	0.013
12	H	0.018
13	H	0.018
14	H	0.020
15	H	0.026
16	H	0.023
17	H	0.022
18	H	0.028
19	H	0.027
20	H	0.026
21	H	0.023
22	H	0.030
23	H	0.026

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

	x	y	z	Total
	0.027	-0.017	-0.068	0.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.028	-0.350	0.326
y	-0.350	-49.359	0.287
z	0.326	0.287	-48.442

Traceless
	x	y	z
x	-1.127	-0.350	0.326
y	-0.350	-0.124	0.287
z	0.326	0.287	1.252

Polar
3z²-r²	2.503
x²-y²	-0.669
xy	-0.350
xz	0.326
yz	0.287

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

	x	y	z
x	13.199	0.073	-0.002
y	0.073	10.882	-0.031
z	-0.002	-0.031	10.165

<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/cc-pVDZ

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/cc-pVDZ

States and conformations

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