CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-276.351008
Energy at 298.15K	-276.368120
Nuclear repulsion energy	319.742081

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3012	44.41
2	A	3126	3005	122.45
3	A	3121	3000	42.05
4	A	3120	2999	176.04
5	A	3119	2998	9.51
6	A	3116	2995	25.73
7	A	3085	2966	40.51
8	A	3068	2949	27.97
9	A	3051	2933	5.33
10	A	3035	2917	19.98
11	A	3032	2914	34.36
12	A	3031	2913	27.32
13	A	3028	2911	96.68
14	A	3020	2903	49.02
15	A	3007	2890	10.99
16	A	3001	2884	8.00
17	A	1540	1480	12.54
18	A	1533	1473	24.93
19	A	1531	1471	2.49
20	A	1524	1465	5.92
21	A	1521	1462	5.68
22	A	1520	1461	16.06
23	A	1519	1460	0.78
24	A	1515	1456	0.20
25	A	1504	1446	0.31
26	A	1439	1383	17.05
27	A	1435	1380	8.19
28	A	1433	1377	13.27
29	A	1398	1344	0.58
30	A	1388	1334	0.87
31	A	1379	1325	0.85
32	A	1350	1297	0.68
33	A	1327	1276	0.62
34	A	1310	1259	0.69
35	A	1297	1247	0.38
36	A	1268	1219	0.66
37	A	1213	1166	0.30
38	A	1192	1145	5.91
39	A	1181	1135	0.94
40	A	1111	1068	5.80
41	A	1077	1035	3.83
42	A	1058	1017	0.61
43	A	1046	1006	1.75
44	A	1009	970	8.41
45	A	985	947	5.49
46	A	950	914	4.55
47	A	889	855	2.54
48	A	880	846	1.33
49	A	827	795	1.28
50	A	783	753	6.87
51	A	754	725	4.79
52	A	503	484	0.54
53	A	436	419	0.41
54	A	374	359	0.19
55	A	320	307	0.06
56	A	296	285	0.00
57	A	250	241	0.04
58	A	231	222	0.01
59	A	206	198	0.00
60	A	152	147	0.06
61	A	101	97	0.01
62	A	75	72	0.00
63	A	58	56	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47887.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 46029.8 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/LANL2DZ

A	B	C
0.18945	0.03576	0.03223

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.575	0.137	-0.209
H2	-0.591	0.106	-1.313
C3	-0.772	1.608	0.230
C4	-1.724	-0.773	0.303
C5	0.795	-0.422	0.259
C6	-3.117	-0.447	-0.278
C7	2.031	0.262	-0.367
C8	3.354	-0.423	0.036
H9	-0.758	1.688	1.327
H10	0.019	2.257	-0.165
H11	-1.730	2.010	-0.124
H12	-1.762	-0.715	1.403
H13	-1.476	-1.818	0.057
H14	0.836	-1.497	0.019
H15	0.857	-0.348	1.358
H16	-3.863	-1.177	0.062
H17	-3.466	0.547	0.027
H18	-3.099	-0.474	-1.377
H19	2.069	1.319	-0.069
H20	1.933	0.250	-1.464
H21	4.220	0.077	-0.418
H22	3.490	-0.405	1.127
H23	3.367	-1.474	-0.283

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		1.1045	1.5473	1.5527	1.5523	2.6086	2.6141	3.9768	2.1902	2.2015	2.2016	2.1757	2.1693	2.1716	2.1777	3.5514	2.9292	2.8473	2.9001	2.8067	4.8001	4.3131	4.2593
H2	1.1045		2.1605	2.1606	2.1614	2.7849	2.7917	4.2031	3.0820	2.5126	2.5169	3.0695	2.5226	2.5264	3.0720	3.7743	3.2025	2.5751	3.1774	2.5322	4.8936	4.7819	4.3843
C3	1.5473	2.1605		2.5653	2.5648	3.1584	3.1666	4.6034	1.1002	1.0968	1.0969	2.7843	3.5016	3.5033	2.7843	4.1638	2.9018	3.5110	2.8720	3.4684	5.2618	4.7983	5.1861
C4	1.5527	2.1606	2.5653		2.5438	1.5438	3.9524	5.0973	2.8356	3.5266	2.8155	1.1022	1.1013	2.6758	2.8208	2.1904	2.2032	2.1913	4.3482	4.1881	6.0476	5.2914	5.1721
C5	1.5523	2.1614	2.5648	2.5438		3.9485	1.5453	2.5689	2.8289	2.8208	3.5264	2.8167	2.6739	1.1023	1.1031	4.7233	4.3760	4.2241	2.1826	2.1716	3.5267	2.8311	2.8311
C6	2.6086	2.7849	3.1584	1.5438	3.9485		5.1970	6.4785	3.5636	4.1417	2.8253	2.1752	2.1637	4.1009	4.2985	1.0983	1.0972	1.0992	5.4825	5.2333	7.3566	6.7543	6.5642
C7	2.6141	2.7917	3.1666	3.9524	1.5453	5.1970		1.5437	3.5608	2.8402	4.1543	4.2985	4.0999	2.1613	2.1740	6.0827	5.5185	5.2801	1.0991	1.1015	2.1973	2.1920	2.1923
C8	3.9768	4.2031	4.6034	5.0973	2.5689	6.4785	1.5437		4.7988	4.2830	5.6385	5.3039	5.0282	2.7375	2.8264	7.2569	6.8889	6.6064	2.1675	2.1740	1.0982	1.0990	1.0989
H9	2.1902	3.0820	1.1002	2.8356	2.8289	3.5636	3.5608	4.7988		1.7755	1.7757	2.6058	3.7974	3.7940	2.5983	4.4107	3.2133	4.1792	3.1743	4.1346	5.5150	4.7393	5.4408
H10	2.2015	2.5126	1.0968	3.5266	2.8208	4.1417	2.8402	4.2830	1.7755		1.7667	3.8029	4.3459	3.8460	3.1311	5.1878	3.8863	4.3180	2.2564	3.0618	4.7394	4.5606	5.0140
H11	2.2016	2.5169	1.0969	2.8155	3.5264	2.8253	4.1543	5.6385	1.7757	1.7667		3.1235	3.8403	4.3479	3.8006	3.8395	2.2750	3.1004	3.8619	4.2787	6.2628	5.8856	6.1757
H12	2.1757	3.0695	2.7843	1.1022	2.8167	2.1752	4.2985	5.3039	2.6058	3.8029	3.1235		1.7631	3.0460	2.6454	2.5349	2.5274	3.0938	4.5812	4.7753	6.3032	5.2685	5.4521
H13	2.1693	2.5226	3.5016	1.1013	2.6739	2.1637	4.0999	5.0282	3.7974	4.3459	3.8403	1.7631		2.3353	3.0496	2.4714	3.0907	2.5487	4.7362	4.2677	6.0222	5.2731	4.8673
H14	2.1716	2.5264	3.5033	2.6758	1.1023	4.1009	2.1613	2.7375	3.7940	3.8460	4.3479	3.0460	2.3353		1.7646	4.7108	4.7633	4.2993	3.0758	2.5408	3.7574	3.0758	2.5485
H15	2.1777	3.0720	2.7843	2.8208	1.1031	4.2985	2.1740	2.8264	2.5983	3.1311	3.8006	2.6454	3.0496	1.7646		4.9649	4.6108	4.8111	2.5070	3.0788	3.8267	2.6435	3.2033
H16	3.5514	3.7743	4.1638	2.1904	4.7233	1.0983	6.0827	7.2569	4.4107	5.1878	3.8395	2.5349	2.4714	4.7108	4.9649		1.7698	1.7746	6.4378	6.1610	8.1941	7.4699	7.2444
H17	2.9292	3.2025	2.9018	2.2032	4.3760	1.0972	5.5185	6.8889	3.2133	3.8863	2.2750	2.5274	3.0907	4.7633	4.6108	1.7698		1.7745	5.5897	5.6086	7.7131	7.1062	7.1322
H18	2.8473	2.5751	3.5110	2.1913	4.2241	1.0992	5.2801	6.6064	4.1792	4.3180	3.1004	3.0938	2.5487	4.2993	4.8111	1.7746	1.7745		5.6247	5.0842	7.4021	7.0489	6.6335
H19	2.9001	3.1774	2.8720	4.3482	2.1826	5.4825	1.0991	2.1675	3.1743	2.2564	3.8619	4.5812	4.7362	3.0758	2.5070	6.4378	5.5897	5.6247		1.7630	2.5080	2.5340	3.0877
H20	2.8067	2.5322	3.4684	4.1881	2.1716	5.2333	1.1015	2.1740	4.1346	3.0618	4.2787	4.7753	4.2677	2.5408	3.0788	6.1610	5.6086	5.0842	1.7630		2.5213	3.0932	2.5349
H21	4.8001	4.8936	5.2618	6.0476	3.5267	7.3566	2.1973	1.0982	5.5150	4.7394	6.2628	6.3032	6.0222	3.7574	3.8267	8.1941	7.7131	7.4021	2.5080	2.5213		1.7753	1.7758
H22	4.3131	4.7819	4.7983	5.2914	2.8311	6.7543	2.1920	1.0990	4.7393	4.5606	5.8856	5.2685	5.2731	3.0758	2.6435	7.4699	7.1062	7.0489	2.5340	3.0932	1.7753		1.7739
H23	4.2593	4.3843	5.1861	5.1721	2.8311	6.5642	2.1923	1.0989	5.4408	5.0140	6.1757	5.4521	4.8673	2.5485	3.2033	7.2444	7.1322	6.6335	3.0877	2.5349	1.7758	1.7739

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	110.502	C1	C3	H10	111.594
C1	C3	H11	111.601	C1	C4	C6	114.798
C1	C4	H12	108.890	C1	C4	H13	108.447
C1	C5	C7	115.109	C1	C5	H14	108.592
C1	C5	H15	109.013	H2	C1	C3	107.955
H2	C1	C4	107.607	H2	C1	C5	107.695
C3	C1	C4	111.690	C3	C1	C5	111.678
C4	C1	C5	110.026	C4	C6	H16	110.873
C4	C6	H17	111.962	C4	C6	H18	110.892
C5	C7	C8	112.531	C5	C7	H19	110.106
C5	C7	H20	109.109	C6	C4	H12	109.455
C6	C4	H13	108.617	C7	C5	H14	108.276
C7	C5	H15	109.203	C7	C8	H21	111.435
C7	C8	H22	110.967	C7	C8	H23	110.995
C8	C7	H19	109.033	C8	C7	H20	109.402
H9	C3	H10	107.829	H9	C3	H11	107.846
H10	C3	H11	107.289	H12	C4	H13	106.292
H14	C5	H15	106.285	H16	C6	H17	107.438
H16	C6	H18	107.710	H17	C6	H18	107.781
H19	C7	H20	106.477	H21	C8	H22	107.802
H21	C8	H23	107.849	H22	C8	H23	107.629

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.070
2	H	0.149
3	C	-0.712
4	C	-0.334
5	C	-0.330
6	C	-0.671
7	C	-0.331
8	C	-0.655
9	H	0.188
10	H	0.205
11	H	0.204
12	H	0.173
13	H	0.175
14	H	0.164
15	H	0.166
16	H	0.198
17	H	0.202
18	H	0.194
19	H	0.186
20	H	0.173
21	H	0.199
22	H	0.195
23	H	0.193

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

	x	y	z	Total
	0.008	-0.056	-0.049	0.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.784	0.353	-0.220
y	0.353	-47.834	0.263
z	-0.220	0.263	-47.173

Traceless
	x	y	z
x	-1.281	0.353	-0.220
y	0.353	0.145	0.263
z	-0.220	0.263	1.136

Polar
3z²-r²	2.271
x²-y²	-0.950
xy	0.353
xz	-0.220
yz	0.263

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

	x	y	z
x	12.965	0.020	0.030
y	0.020	10.377	-0.016
z	0.030	-0.016	9.664

<r²> (average value of r²) Å²

<r²>	367.102
(<r²>)^1/2	19.160

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

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ

States and conformations

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