CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-49.183828
Energy at 298.15K	-49.200830
Nuclear repulsion energy	183.585538

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-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3008	51.89
2	A	3108	3002	148.73
3	A	3103	2997	56.97
4	A	3101	2995	159.37
5	A	3100	2994	15.20
6	A	3098	2992	30.91
7	A	3075	2969	34.87
8	A	3058	2953	29.88
9	A	3042	2938	10.91
10	A	3037	2932	22.71
11	A	3033	2929	39.62
12	A	3032	2928	38.91
13	A	3029	2926	69.07
14	A	3020	2917	49.51
15	A	3007	2904	13.38
16	A	3004	2901	7.43
17	A	1518	1465	8.52
18	A	1510	1458	14.82
19	A	1508	1456	0.90
20	A	1501	1449	2.12
21	A	1499	1448	5.20
22	A	1497	1446	10.83
23	A	1493	1442	0.72
24	A	1488	1437	0.11
25	A	1477	1427	0.22
26	A	1417	1369	8.86
27	A	1412	1364	3.54
28	A	1410	1362	1.36
29	A	1398	1350	0.60
30	A	1375	1328	0.43
31	A	1369	1322	0.96
32	A	1324	1278	0.08
33	A	1317	1272	0.73
34	A	1291	1247	0.63
35	A	1276	1232	0.63
36	A	1244	1201	2.88
37	A	1180	1140	0.27
38	A	1164	1124	5.90
39	A	1161	1121	0.86
40	A	1080	1043	2.23
41	A	1053	1017	1.34
42	A	1036	1001	0.24
43	A	1024	989	0.89
44	A	989	955	4.69
45	A	961	928	4.89
46	A	931	899	2.47
47	A	876	846	1.93
48	A	851	822	0.96
49	A	811	784	0.37
50	A	758	732	5.75
51	A	723	699	3.65
52	A	491	474	0.25
53	A	427	412	0.17
54	A	368	356	0.12
55	A	315	304	0.02
56	A	293	283	0.01
57	A	256	248	0.04
58	A	237	229	0.01
59	A	211	204	0.00
60	A	149	144	0.01
61	A	105	101	0.00
62	A	76	73	0.00
63	A	60	58	0.02

Unscaled Zero Point Vibrational Energy (zpe) 47435.8 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 45808.8 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/CEP-31G*

A	B	C
0.18857	0.03561	0.03211

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	0.138	-0.219
H2	-0.598	0.113	-1.327
C3	-0.775	1.608	0.235
C4	-1.723	-0.775	0.302
C5	0.796	-0.419	0.250
C6	-3.124	-0.448	-0.272
C7	2.038	0.263	-0.379
C8	3.358	-0.424	0.049
H9	-0.762	1.680	1.339
H10	0.020	2.266	-0.154
H11	-1.737	2.018	-0.117
H12	-1.754	-0.723	1.407
H13	-1.478	-1.824	0.048
H14	0.839	-1.499	0.010
H15	0.860	-0.346	1.354
H16	-3.871	-1.185	0.072
H17	-3.478	0.550	0.040
H18	-3.114	-0.470	-1.377
H19	2.076	1.328	-0.091
H20	1.949	0.239	-1.482
H21	4.236	0.066	-0.408
H22	3.485	-0.389	1.146
H23	3.369	-1.487	-0.254

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		1.1081	1.5507	1.5549	1.5544	2.6141	2.6227	3.9844	2.1991	2.2109	2.2115	2.1839	2.1758	2.1767	2.1845	3.5619	2.9411	2.8545	2.9110	2.8258	4.8177	4.3179	4.2680
H2	1.1081		2.1691	2.1690	2.1706	2.7944	2.8045	4.2226	3.0961	2.5286	2.5287	3.0832	2.5328	2.5391	3.0852	3.7887	3.2178	2.5834	3.1870	2.5543	4.9209	4.7997	4.4097
C3	1.5507	2.1691		2.5653	2.5644	3.1622	3.1780	4.6097	1.1064	1.1032	1.1033	2.7865	3.5082	3.5084	2.7824	4.1728	2.9086	3.5194	2.8839	3.4989	5.2826	4.7927	5.1955
C4	1.5549	2.1690	2.5653		2.5443	1.5495	3.9599	5.0993	2.8327	3.5346	2.8245	1.1068	1.1065	2.6777	2.8211	2.1996	2.2148	2.2020	4.3602	4.2057	6.0597	5.2898	5.1711
C5	1.5544	2.1706	2.5644	2.5443		3.9550	1.5499	2.5701	2.8309	2.8235	3.5342	2.8163	2.6812	1.1077	1.1077	4.7333	4.3873	4.2357	2.1924	2.1821	3.5360	2.8345	2.8313
C6	2.6141	2.7944	3.1622	1.5495	3.9550		5.2116	6.4904	3.5638	4.1551	2.8334	2.1846	2.1693	4.1098	4.3039	1.1045	1.1037	1.1056	5.4985	5.2602	7.3797	6.7600	6.5759
C7	2.6227	2.8045	3.1780	3.9599	1.5499	5.2116		1.5488	3.5772	2.8520	4.1716	4.3054	4.1108	2.1661	2.1823	6.1004	5.5388	5.2984	1.1046	1.1066	2.2076	2.2017	2.2023
C8	3.9844	4.2226	4.6097	5.0993	2.5701	6.4904	1.5488		4.8024	4.2917	5.6531	5.2977	5.0351	2.7395	2.8201	7.2696	6.9051	6.6278	2.1753	2.1840	1.1044	1.1053	1.1055
H9	2.1991	3.0961	1.1064	2.8327	2.8309	3.5638	3.5772	4.8024		1.7843	1.7844	2.6003	3.8020	3.7988	2.5944	4.4138	3.2152	4.1870	3.1972	4.1689	5.5348	4.7278	5.4432
H10	2.2109	2.5286	1.1032	3.5346	2.8235	4.1551	2.8520	4.2917	1.7843		1.7754	3.8102	4.3606	3.8563	3.1304	5.2062	3.9010	4.3366	2.2609	3.0971	4.7621	4.5547	5.0309
H11	2.2115	2.5287	1.1033	2.8245	3.5342	2.8334	4.1716	5.6531	1.7844	1.7754		3.1362	3.8545	4.3616	3.8071	3.8535	2.2822	3.1106	3.8759	4.3149	6.2913	5.8876	6.1953
H12	2.1839	3.0832	2.7865	1.1068	2.8163	2.1846	4.3054	5.2977	2.6003	3.8102	3.1362		1.7706	3.0455	2.6408	2.5458	2.5418	3.1091	4.5957	4.7936	6.3084	5.2558	5.4391
H13	2.1758	2.5328	3.5082	1.1065	2.6812	2.1693	4.1108	5.0351	3.8020	4.3606	3.8545	1.7706		2.3401	3.0588	2.4771	3.1040	2.5575	4.7531	4.2824	6.0363	5.2821	4.8684
H14	2.1767	2.5391	3.5084	2.6777	1.1077	4.1098	2.1661	2.7395	3.7988	3.8563	4.3616	3.0455	2.3401		1.7711	4.7210	4.7783	4.3138	3.0878	2.5449	3.7639	3.0865	2.5440
H15	2.1845	3.0852	2.7824	2.8211	1.1077	4.3039	2.1823	2.8201	2.5944	3.1304	3.8071	2.6408	3.0588	1.7711		4.9729	4.6195	4.8233	2.5238	3.0936	3.8309	2.6341	3.1914
H16	3.5619	3.7887	4.1728	2.1996	4.7333	1.1045	6.1004	7.2696	4.4138	5.2062	3.8535	2.5458	2.4771	4.7210	4.9729		1.7795	1.7843	6.4590	6.1897	8.2176	7.4770	7.2540
H17	2.9411	3.2178	2.9086	2.2148	4.3873	1.1037	5.5388	6.9051	3.2152	3.9010	2.2822	2.5418	3.1040	4.7783	4.6195	1.7795		1.7840	5.6100	5.6445	7.7422	7.1124	7.1495
H18	2.8545	2.5834	3.5194	2.2020	4.2357	1.1056	5.2984	6.6278	4.1870	4.3366	3.1106	3.1091	2.5575	4.3138	4.8233	1.7843	1.7840		5.6419	5.1132	7.4335	7.0657	6.6579
H19	2.9110	3.1870	2.8839	4.3602	2.1924	5.4985	1.1046	2.1753	3.1972	2.2609	3.8759	4.5957	4.7531	3.0878	2.5238	6.4590	5.6100	5.6419		1.7719	2.5214	2.5423	3.1021
H20	2.8258	2.5543	3.4989	4.2057	2.1821	5.2602	1.1066	2.1840	4.1689	3.0971	4.3149	4.7936	4.2824	2.5449	3.0936	6.1897	5.6445	5.1132	1.7719		2.5333	3.1086	2.5504
H21	4.8177	4.9209	5.2826	6.0597	3.5360	7.3797	2.2076	1.1044	5.5348	4.7621	6.2913	6.3084	6.0363	3.7639	3.8309	8.2176	7.7422	7.4335	2.5214	2.5333		1.7852	1.7857
H22	4.3179	4.7997	4.7927	5.2898	2.8345	6.7600	2.2017	1.1053	4.7278	4.5547	5.8876	5.2558	5.2821	3.0865	2.6341	7.4770	7.1124	7.0657	2.5423	3.1086	1.7852		1.7832
H23	4.2680	4.4097	5.1955	5.1711	2.8313	6.5759	2.2023	1.1055	5.4432	5.0309	6.1953	5.4391	4.8684	2.5440	3.1914	7.2540	7.1495	6.6579	3.1021	2.5504	1.7857	1.7832

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	110.597	C1	C3	H10	111.716
C1	C3	H11	111.757	C1	C4	C6	114.721
C1	C4	H12	109.114	C1	C4	H13	108.505
C1	C5	C7	115.313	C1	C5	H14	108.542
C1	C5	H15	109.136	H2	C1	C3	108.184
H2	C1	C4	107.901	H2	C1	C5	108.056
C3	C1	C4	111.386	C3	C1	C5	111.350
C4	C1	C5	109.829	C4	C6	H16	110.836
C4	C6	H17	112.089	C4	C6	H18	110.958
C5	C7	C8	112.078	C5	C7	H19	110.240
C5	C7	H20	109.321	C6	C4	H12	109.533
C6	C4	H13	108.368	C7	C5	H14	108.034
C7	C5	H15	109.266	C7	C8	H21	111.519
C7	C8	H22	111.000	C7	C8	H23	111.035
C8	C7	H19	108.987	C8	C7	H20	109.540
H9	C3	H10	107.711	H9	C3	H11	107.709
H10	C3	H11	107.147	H12	C4	H13	106.256
H14	C5	H15	106.155	H16	C6	H17	107.387
H16	C6	H18	107.673	H17	C6	H18	107.703
H19	C7	H20	106.517	H21	C8	H22	107.777
H21	C8	H23	107.812	H22	C8	H23	107.523

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	0.067
2	H	0.117
3	C	-0.620
4	C	-0.250
5	C	-0.389
6	C	-0.423
7	C	-0.147
8	C	-0.430
9	H	0.138
10	H	0.168
11	H	0.167
12	H	0.122
13	H	0.127
14	H	0.119
15	H	0.121
16	H	0.171
17	H	0.135
18	H	0.136
19	H	0.115
20	H	0.119
21	H	0.175
22	H	0.133
23	H	0.129

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

	x	y	z	Total
	0.010	-0.074	-0.064	0.098
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.179	0.410	-0.276
y	0.410	-47.781	0.352
z	-0.276	0.352	-46.857

Traceless
	x	y	z
x	-1.860	0.410	-0.276
y	0.410	0.237	0.352
z	-0.276	0.352	1.623

Polar
3z²-r²	3.247
x²-y²	-1.398
xy	0.410
xz	-0.276
yz	0.352

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

	x	y	z
x	13.781	-0.048	0.096
y	-0.048	10.526	-0.035
z	0.096	-0.035	9.650

<r²> (average value of r²) Å²

<r²>	300.494
(<r²>)^1/2	17.335

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

using model chemistry: B3LYP/CEP-31G*

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-31G*

States and conformations

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