CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-275.986325
Energy at 298.15K	-276.003307
Nuclear repulsion energy	320.333375

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3039	25.36
2	A	3050	3032	50.23
3	A	3048	3030	27.63
4	A	3042	3025	28.13
5	A	3041	3023	27.95
6	A	3039	3022	46.52
7	A	2999	2982	38.17
8	A	2985	2968	22.74
9	A	2967	2950	10.58
10	A	2966	2949	27.28
11	A	2963	2946	37.81
12	A	2962	2945	25.50
13	A	2952	2935	41.78
14	A	2944	2927	36.68
15	A	2929	2912	15.33
16	A	2913	2897	10.95
17	A	1434	1426	7.84
18	A	1431	1423	3.72
19	A	1429	1420	3.90
20	A	1421	1413	2.32
21	A	1420	1412	3.99
22	A	1418	1410	6.61
23	A	1416	1407	2.81
24	A	1409	1401	0.48
25	A	1397	1389	0.21
26	A	1350	1342	5.94
27	A	1346	1338	2.77
28	A	1345	1338	0.82
29	A	1337	1330	1.41
30	A	1322	1315	1.71
31	A	1317	1309	0.19
32	A	1278	1271	0.13
33	A	1271	1264	0.57
34	A	1248	1241	0.79
35	A	1229	1222	0.96
36	A	1202	1195	3.82
37	A	1148	1142	0.02
38	A	1140	1133	0.14
39	A	1134	1127	6.08
40	A	1073	1066	0.98
41	A	1041	1035	0.78
42	A	1030	1024	0.19
43	A	1008	1002	1.25
44	A	967	961	4.74
45	A	933	928	2.97
46	A	917	912	2.39
47	A	867	862	1.03
48	A	837	832	0.64
49	A	804	800	0.20
50	A	754	750	4.32
51	A	725	720	1.98
52	A	488	485	0.26
53	A	426	423	0.20
54	A	365	363	0.18
55	A	312	311	0.04
56	A	282	281	0.00
57	A	257	256	0.00
58	A	242	241	0.00
59	A	213	211	0.09
60	A	147	147	0.01
61	A	106	106	0.02
62	A	76	75	0.00
63	A	64	64	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46117.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 45849.5 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 PBEPBE/cc-pVDZ

A	B	C
0.19097	0.03604	0.03249

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.573	0.139	-0.211
H2	-0.594	0.115	-1.328
C3	-0.767	1.597	0.232
C4	-1.715	-0.770	0.291
C5	0.790	-0.423	0.240
C6	-3.104	-0.440	-0.262
C7	2.024	0.249	-0.376
C8	3.338	-0.410	0.053
H9	-0.754	1.676	1.341
H10	0.032	2.258	-0.160
H11	-1.732	2.012	-0.122
H12	-1.736	-0.734	1.405
H13	-1.463	-1.822	0.029
H14	0.822	-1.509	-0.003
H15	0.855	-0.363	1.352
H16	-3.859	-1.172	0.089
H17	-3.455	0.565	0.050
H18	-3.111	-0.463	-1.373
H19	2.050	1.326	-0.101
H20	1.938	0.221	-1.486
H21	4.216	0.086	-0.407
H22	3.469	-0.368	1.155
H23	3.367	-1.481	-0.239

Atom - Atom Distances (Å)

	C1	H2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23
C1		1.1169	1.5363	1.5430	1.5421	2.5969	2.6053	3.9587	2.1918	2.2042	2.2039	2.1737	2.1663	2.1694	2.1758	3.5504	2.9245	2.8549	2.8812	2.8174	4.7941	4.2974	4.2604
H2	1.1169		2.1585	2.1583	2.1592	2.7829	2.7891	4.2004	3.0958	2.5196	2.5191	3.0805	2.5190	2.5288	3.0833	3.7848	3.2070	2.5827	3.1559	2.5390	4.8978	4.7862	4.4067
C3	1.5363	2.1585		2.5505	2.5504	3.1398	3.1588	4.5732	1.1120	1.1083	1.1082	2.7840	3.4948	3.4970	2.7796	4.1536	2.8851	3.5090	2.8491	3.4870	5.2465	4.7604	5.1756
C4	1.5430	2.1583	2.5505		2.5296	1.5315	3.9326	5.0714	2.8297	3.5244	2.8120	1.1143	1.1126	2.6590	2.8096	2.1910	2.2061	2.1934	4.3264	4.1810	6.0332	5.2711	5.1586
C5	1.5421	2.1592	2.5504	2.5296		3.9269	1.5342	2.5548	2.8287	2.8138	3.5239	2.7994	2.6609	1.1138	1.1155	4.7118	4.3626	4.2215	2.1817	2.1701	3.5236	2.8316	2.8266
C6	2.5969	2.7829	3.1398	1.5315	3.9269		5.1761	6.4503	3.5455	4.1385	2.8132	2.1763	2.1648	4.0778	4.2762	1.1088	1.1091	1.1108	5.4506	5.2304	7.3411	6.7252	6.5544
C7	2.6053	2.7891	3.1588	3.9326	1.5342	5.1761		1.5314	3.5643	2.8370	4.1570	4.2755	4.0763	2.1620	2.1746	6.0706	5.5048	5.2793	1.1116	1.1135	2.1983	2.1939	2.1944
C8	3.9587	4.2004	4.5732	5.0714	2.5548	6.4503	1.5314		4.7707	4.2535	5.6216	5.2613	5.0046	2.7458	2.8031	7.2376	6.8627	6.6049	2.1678	2.1744	1.1088	1.1105	1.1105
H9	2.1918	3.0958	1.1120	2.8297	2.8287	3.5455	3.5643	4.7707		1.7913	1.7914	2.6033	3.8021	3.7996	2.5972	4.3954	3.1928	4.1824	3.1724	4.1658	5.5038	4.6960	5.4268
H10	2.2042	2.5196	1.1083	3.5244	2.8138	4.1385	2.8370	4.2535	1.7913		1.7818	3.8113	4.3488	3.8517	3.1349	5.1933	3.8821	4.3305	2.2228	3.0882	4.7206	4.5206	5.0105
H11	2.2039	2.5191	1.1082	2.8120	3.5239	2.8132	4.1570	5.6216	1.7914	1.7818		3.1417	3.8455	4.3511	3.8081	3.8350	2.2565	3.0967	3.8433	4.3049	6.2588	5.8607	6.1815
H12	2.1737	3.0805	2.7840	1.1143	2.7994	2.1763	4.2755	5.2613	2.6033	3.8113	3.1417		1.7744	3.0216	2.6180	2.5354	2.5446	3.1107	4.5656	4.7713	6.2761	5.2246	5.4132
H13	2.1663	2.5190	3.4948	1.1126	2.6609	2.1648	4.0763	5.0046	3.8021	4.3488	3.8455	1.7744		2.3072	3.0416	2.4828	3.1082	2.5544	4.7185	4.2468	6.0073	5.2643	4.8495
H14	2.1694	2.5288	3.4970	2.6590	1.1138	4.0778	2.1620	2.7458	3.7996	3.8517	4.3511	3.0216	2.3072		1.7756	4.6944	4.7537	4.2939	3.0907	2.5365	3.7717	3.1067	2.5555
H15	2.1758	3.0833	2.7796	2.8096	1.1155	4.2762	2.1746	2.8031	2.5972	3.1349	3.8081	2.6180	3.0416	1.7756		4.9467	4.5964	4.8125	2.5282	3.0931	3.8206	2.6222	3.1773
H16	3.5504	3.7848	4.1536	2.1910	4.7118	1.1088	6.0706	7.2376	4.3954	5.1933	3.8350	2.5354	2.4828	4.6944	4.9467		1.7840	1.7890	6.4180	6.1665	8.1880	7.4492	7.2399
H17	2.9245	3.2070	2.8851	2.2061	4.3626	1.1091	5.5048	6.8627	3.1928	3.8821	2.2565	2.5446	3.1082	4.7537	4.5964	1.7840		1.7887	5.5590	5.6177	7.6998	7.0737	7.1278
H18	2.8549	2.5827	3.5090	2.1934	4.2215	1.1108	5.2793	6.6049	4.1824	4.3305	3.0967	3.1107	2.5544	4.2939	4.8125	1.7890	1.7887		5.6078	5.0960	7.4109	7.0497	6.6543
H19	2.8812	3.1559	2.8491	4.3264	2.1817	5.4506	1.1116	2.1678	3.1724	2.2228	3.8433	4.5656	4.7185	3.0907	2.5282	6.4180	5.5590	5.6078		1.7749	2.5152	2.5423	3.1040
H20	2.8174	2.5390	3.4870	4.1810	2.1701	5.2304	1.1135	2.1744	4.1658	3.0882	4.3049	4.7713	4.2468	2.5365	3.0931	6.1665	5.6177	5.0960	1.7749		2.5247	3.1091	2.5482
H21	4.7941	4.8978	5.2465	6.0332	3.5236	7.3411	2.1983	1.1088	5.5038	4.7206	6.2588	6.2761	6.0073	3.7717	3.8206	8.1880	7.6998	7.4109	2.5152	2.5247		1.7900	1.7905
H22	4.2974	4.7862	4.7604	5.2711	2.8316	6.7252	2.1939	1.1105	4.6960	4.5206	5.8607	5.2246	5.2643	3.1067	2.6222	7.4492	7.0737	7.0497	2.5423	3.1091	1.7900		1.7874
H23	4.2604	4.4067	5.1756	5.1586	2.8266	6.5544	2.1944	1.1105	5.4268	5.0105	6.1815	5.4132	4.8495	2.5555	3.1773	7.2399	7.1278	6.6543	3.1040	2.5482	1.7905	1.7874

picture of 3-methylhexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H9	110.689	C1	C3	H10	111.901
C1	C3	H11	111.878	C1	C4	C6	115.265
C1	C4	H12	108.694	C1	C4	H13	108.234
C1	C5	C7	115.749	C1	C5	H14	108.455
C1	C5	H15	108.854	H2	C1	C3	107.839
H2	C1	C4	107.387	H2	C1	C5	107.508
C3	C1	C4	111.843	C3	C1	C5	111.882
C4	C1	C5	110.154	C4	C6	H16	111.149
C4	C6	H17	112.335	C4	C6	H18	111.221
C5	C7	C8	112.892	C5	C7	H19	110.072
C5	C7	H20	109.064	C6	C4	H12	109.672
C6	C4	H13	108.882	C7	C5	H14	108.424
C7	C5	H15	109.291	C7	C8	H21	111.744
C7	C8	H22	111.281	C7	C8	H23	111.324
C8	C7	H19	109.177	C8	C7	H20	109.576
H9	C3	H10	107.567	H9	C3	H11	107.573
H10	C3	H11	107.002	H12	C4	H13	105.654
H14	C5	H15	105.588	H16	C6	H17	107.097
H16	C6	H18	107.416	H17	C6	H18	107.371
H19	C7	H20	105.814	H21	C8	H22	107.522
H21	C8	H23	107.568	H22	C8	H23	107.175

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.137
2	H	-0.003
3	C	-0.006
4	C	-0.033
5	C	0.002
6	C	-0.044
7	C	-0.067
8	C	-0.045
9	H	0.025
10	H	0.026
11	H	0.025
12	H	0.013
13	H	0.012
14	H	0.006
15	H	0.009
16	H	0.027
17	H	0.034
18	H	0.029
19	H	0.026
20	H	0.018
21	H	0.024
22	H	0.030
23	H	0.029

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

	x	y	z	Total
	-0.007	0.002	-0.063	0.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.157	0.316	-0.196
y	0.316	-48.693	0.199
z	-0.196	0.199	-48.396

Traceless
	x	y	z
x	-0.612	0.316	-0.196
y	0.316	0.083	0.199
z	-0.196	0.199	0.529

Polar
3z²-r²	1.058
x²-y²	-0.464
xy	0.316
xz	-0.196
yz	0.199

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

	x	y	z
x	14.835	0.013	0.042
y	0.013	11.715	-0.076
z	0.042	-0.076	10.896

<r²> (average value of r²) Å²

<r²>	365.380
(<r²>)^1/2	19.115

All results from a given calculation for C₇H₁₆ (3-methylhexane)

using model chemistry: PBEPBE/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 (3-methylhexane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₆ (3-methylhexane)