CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-49.138894
Energy at 298.15K	-49.156032
Nuclear repulsion energy	183.298043

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	2999	49.97
2	A	3069	2990	132.85
3	A	3063	2985	56.77
4	A	3062	2984	190.37
5	A	3061	2983	9.31
6	A	3059	2981	26.66
7	A	3026	2949	44.34
8	A	3009	2932	27.30
9	A	2992	2915	4.89
10	A	2981	2905	19.54
11	A	2977	2901	45.72
12	A	2976	2900	24.31
13	A	2973	2897	120.15
14	A	2964	2889	48.83
15	A	2951	2875	11.71
16	A	2941	2866	10.12
17	A	1537	1498	9.99
18	A	1533	1494	10.83
19	A	1529	1490	5.31
20	A	1521	1482	5.20
21	A	1521	1482	3.70
22	A	1520	1481	10.77
23	A	1517	1479	0.72
24	A	1513	1475	0.02
25	A	1503	1464	0.38
26	A	1433	1397	9.08
27	A	1429	1393	4.97
28	A	1426	1390	7.15
29	A	1391	1356	1.01
30	A	1381	1346	0.77
31	A	1373	1338	2.29
32	A	1343	1309	0.27
33	A	1324	1290	0.87
34	A	1304	1271	0.31
35	A	1291	1258	0.43
36	A	1262	1230	1.56
37	A	1204	1174	0.02
38	A	1181	1151	6.06
39	A	1168	1139	0.41
40	A	1093	1065	3.59
41	A	1063	1036	0.95
42	A	1045	1019	0.40
43	A	1033	1006	0.91
44	A	997	972	5.07
45	A	977	952	3.20
46	A	937	913	2.85
47	A	877	855	1.26
48	A	873	851	0.95
49	A	819	798	0.67
50	A	775	756	3.14
51	A	748	729	2.55
52	A	499	486	0.21
53	A	432	421	0.23
54	A	368	359	0.14
55	A	314	306	0.04
56	A	290	282	0.00
57	A	248	242	0.01
58	A	231	225	0.01
59	A	203	198	0.02
60	A	150	146	0.02
61	A	100	97	0.01
62	A	74	72	0.00
63	A	57	56	0.02

Unscaled Zero Point Vibrational Energy (zpe) 47292.7 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 46086.7 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 B3LYP/CEP-121G

A	B	C
0.18719	0.03535	0.03186

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.579	0.142	-0.207
H2	-0.595	0.108	-1.312
C3	-0.780	1.621	0.230
C4	-1.734	-0.775	0.307
C5	0.800	-0.419	0.263
C6	-3.133	-0.456	-0.283
C7	2.045	0.257	-0.377
C8	3.374	-0.426	0.039
H9	-0.769	1.703	1.328
H10	0.013	2.270	-0.162
H11	-1.737	2.022	-0.127
H12	-1.776	-0.713	1.408
H13	-1.480	-1.820	0.067
H14	0.835	-1.497	0.034
H15	0.866	-0.335	1.362
H16	-3.877	-1.190	0.060
H17	-3.490	0.538	0.016
H18	-3.113	-0.490	-1.382
H19	2.084	1.320	-0.097
H20	1.946	0.228	-1.474
H21	4.239	0.067	-0.426
H22	3.513	-0.389	1.129
H23	3.387	-1.483	-0.263

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		1.1057	1.5553	1.5618	1.5615	2.6243	2.6317	4.0014	2.1982	2.2096	2.2095	2.1847	2.1764	2.1784	2.1862	3.5661	2.9465	2.8636	2.9147	2.8266	4.8238	4.3375	4.2864
H2	1.1057		2.1682	2.1682	2.1695	2.7968	2.8042	4.2267	3.0898	2.5229	2.5241	3.0774	2.5310	2.5371	3.0798	3.7865	3.2144	2.5892	3.1819	2.5488	4.9147	4.8045	4.4147
C3	1.5553	2.1682		2.5801	2.5802	3.1807	3.1947	4.6347	1.1012	1.0976	1.0976	2.7977	3.5153	3.5169	2.7954	4.1854	2.9267	3.5353	2.8986	3.5039	5.2948	4.8245	5.2191
C4	1.5618	2.1682	2.5801		2.5593	1.5517	3.9761	5.1270	2.8488	3.5421	2.8308	1.1032	1.1020	2.6827	2.8403	2.1964	2.2124	2.1995	4.3741	4.2097	6.0765	5.3248	5.2008
C5	1.5615	2.1695	2.5802	2.5593		3.9713	1.5540	2.5838	2.8461	2.8339	3.5422	2.8344	2.6837	1.1030	1.1042	4.7441	4.4029	4.2457	2.1915	2.1797	3.5409	2.8478	2.8462
C6	2.6243	2.7968	3.1807	1.5517	3.9713		5.2275	6.5154	3.5844	4.1652	2.8491	2.1831	2.1714	4.1150	4.3262	1.0989	1.0980	1.1001	5.5150	5.2618	7.3923	6.7948	6.6004
C7	2.6317	2.8042	3.1947	3.9761	1.5540	5.2275		1.5514	3.5941	2.8681	4.1806	4.3271	4.1151	2.1698	2.1825	6.1109	5.5560	5.3074	1.1001	1.1025	2.2033	2.2005	2.2006
C8	4.0014	4.2267	4.6347	5.1270	2.5838	6.5154	1.5514		4.8336	4.3134	5.6695	5.3368	5.0506	2.7556	2.8372	7.2908	6.9319	6.6413	2.1748	2.1812	1.0989	1.0998	1.0997
H9	2.1982	3.0898	1.1012	2.8488	2.8461	3.5844	3.5941	4.8336		1.7765	1.7766	2.6191	3.8094	3.8069	2.6131	4.4309	3.2381	4.2011	3.2128	4.1721	5.5533	4.7702	5.4735
H10	2.2096	2.5229	1.0976	3.5421	2.8339	4.1652	2.8681	4.3134	1.7765		1.7679	3.8168	4.3604	3.8610	3.1364	5.2105	3.9124	4.3449	2.2799	3.1031	4.7731	4.5814	5.0478
H11	2.2095	2.5241	1.0976	2.8308	3.5422	2.8491	4.1806	5.6695	1.7766	1.7679		3.1369	3.8557	4.3621	3.8141	3.8638	2.3017	3.1271	3.8855	4.3127	6.2948	5.9121	6.2095
H12	2.1847	3.0774	2.7977	1.1032	2.8344	2.1831	4.3271	5.3368	2.6191	3.8168	3.1369		1.7638	3.0531	2.6696	2.5408	2.5382	3.1019	4.6155	4.8008	6.3368	5.3063	5.4809
H13	2.1764	2.5310	3.5153	1.1020	2.6837	2.1714	4.1151	5.0506	3.8094	4.3604	3.8557	1.7638		2.3381	3.0643	2.4780	3.0992	2.5566	4.7533	4.2787	6.0427	5.3016	4.8897
H14	2.1784	2.5371	3.5169	2.6827	1.1030	4.1150	2.1698	2.7556	3.8069	3.8610	4.3621	3.0531	2.3381		1.7654	4.7220	4.7806	4.3140	3.0845	2.5465	3.7742	3.0978	2.5688
H15	2.1862	3.0798	2.7954	2.8403	1.1042	4.3262	2.1825	2.8372	2.6131	3.1364	3.8141	2.6696	3.0643	1.7654		4.9920	4.6426	4.8363	2.5201	3.0871	3.8389	2.6576	3.2117
H16	3.5661	3.7865	4.1854	2.1964	4.7441	1.0989	6.1109	7.2908	4.4309	5.2105	3.8638	2.5408	2.4780	4.7220	4.9920		1.7709	1.7755	6.4697	6.1859	8.2267	7.5092	7.2765
H17	2.9465	3.2144	2.9267	2.2124	4.4029	1.0980	5.5560	6.9319	3.2381	3.9124	2.3017	2.5382	3.0992	4.7806	4.6426	1.7709		1.7756	5.6306	5.6455	7.7564	7.1516	7.1735
H18	2.8636	2.5892	3.5353	2.1995	4.2457	1.1001	5.3074	6.6413	4.2011	4.3449	3.1271	3.1019	2.5566	4.3140	4.8363	1.7755	1.7756		5.6517	5.1105	7.4349	7.0867	6.6700
H19	2.9147	3.1819	2.8986	4.3741	2.1915	5.5150	1.1001	2.1748	3.2128	2.2799	3.8855	4.6155	4.7533	3.0845	2.5201	6.4697	5.6306	5.6517		1.7637	2.5140	2.5426	3.0954
H20	2.8266	2.5488	3.5039	4.2097	2.1797	5.2618	1.1025	2.1812	4.1721	3.1031	4.3127	4.8008	4.2787	2.5465	3.0871	6.1859	5.6455	5.1105	1.7637		2.5266	3.1010	2.5439
H21	4.8238	4.9147	5.2948	6.0765	3.5409	7.3923	2.2033	1.0989	5.5533	4.7731	6.2948	6.3368	6.0427	3.7742	3.8389	8.2267	7.7564	7.4349	2.5140	2.5266		1.7762	1.7767
H22	4.3375	4.8045	4.8245	5.3248	2.8478	6.7948	2.2005	1.0998	4.7702	4.5814	5.9121	5.3063	5.3016	3.0978	2.6576	7.5092	7.1516	7.0867	2.5426	3.1010	1.7762		1.7752
H23	4.2864	4.4147	5.2191	5.2008	2.8462	6.6004	2.2006	1.0997	5.4735	5.0478	6.2095	5.4809	4.8897	2.5688	3.2117	7.2765	7.1735	6.6700	3.0954	2.5439	1.7767	1.7752

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	110.518	C1	C3	H10	111.638
C1	C3	H11	111.628	C1	C4	C6	114.892
C1	C4	H12	108.911	C1	C4	H13	108.343
C1	C5	C7	115.281	C1	C5	H14	108.458
C1	C5	H15	108.986	H2	C1	C3	107.942
H2	C1	C4	107.520	H2	C1	C5	107.635
C3	C1	C4	111.731	C3	C1	C5	111.753
C4	C1	C5	110.059	C4	C6	H16	110.756
C4	C6	H17	112.084	C4	C6	H18	110.932
C5	C7	C8	112.612	C5	C7	H19	110.144
C5	C7	H20	109.089	C6	C4	H12	109.472
C6	C4	H13	108.632	C7	C5	H14	108.297
C7	C5	H15	109.209	C7	C8	H21	111.329
C7	C8	H22	111.051	C7	C8	H23	111.067
C8	C7	H19	109.020	C8	C7	H20	109.382
H9	C3	H10	107.791	H9	C3	H11	107.793
H10	C3	H11	107.288	H12	C4	H13	106.237
H14	C5	H15	106.229	H16	C6	H17	107.428
H16	C6	H18	107.688	H17	C6	H18	107.763
H19	C7	H20	106.400	H21	C8	H22	107.779
H21	C8	H23	107.823	H22	C8	H23	107.625

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.096
2	H	0.099
3	C	-0.550
4	C	-0.207
5	C	-0.251
6	C	-0.496
7	C	-0.209
8	C	-0.479
9	H	0.135
10	H	0.147
11	H	0.145
12	H	0.117
13	H	0.125
14	H	0.117
15	H	0.109
16	H	0.143
17	H	0.145
18	H	0.140
19	H	0.128
20	H	0.122
21	H	0.144
22	H	0.139
23	H	0.139

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

	x	y	z	Total
	0.000	-0.004	-0.067	0.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.851	0.347	-0.224
y	0.347	-49.249	0.306
z	-0.224	0.306	-48.818

Traceless
	x	y	z
x	-0.818	0.347	-0.224
y	0.347	0.086	0.306
z	-0.224	0.306	0.732

Polar
3z²-r²	1.464
x²-y²	-0.602
xy	0.347
xz	-0.224
yz	0.306

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

	x	y	z
x	14.442	0.035	0.021
y	0.035	11.806	-0.041
z	0.021	-0.041	11.184

<r²> (average value of r²) Å²

<r²>	303.127
(<r²>)^1/2	17.411

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

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

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