CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-276.212996
Energy at 298.15K	-276.229962
Nuclear repulsion energy	319.128497

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3033	3016	33.03
2	A	3026	3009	66.48
3	A	3021	3004	38.86
4	A	3018	3001	36.32
5	A	3017	3000	42.20
6	A	3016	2999	51.33
7	A	2979	2963	41.40
8	A	2964	2947	28.40
9	A	2958	2942	24.20
10	A	2955	2939	22.67
11	A	2954	2938	41.14
12	A	2948	2931	15.44
13	A	2939	2923	39.84
14	A	2932	2916	29.46
15	A	2918	2902	9.64
16	A	2900	2884	9.59
17	A	1479	1471	5.01
18	A	1475	1467	2.69
19	A	1472	1464	1.81
20	A	1464	1456	2.51
21	A	1463	1455	0.99
22	A	1462	1454	5.12
23	A	1457	1449	1.04
24	A	1449	1441	0.10
25	A	1438	1430	0.03
26	A	1380	1373	2.20
27	A	1377	1369	1.38
28	A	1372	1364	1.25
29	A	1351	1343	0.98
30	A	1340	1333	1.37
31	A	1336	1329	3.14
32	A	1306	1299	0.03
33	A	1294	1287	0.74
34	A	1270	1263	2.01
35	A	1255	1248	2.63
36	A	1228	1221	4.81
37	A	1168	1162	0.02
38	A	1142	1136	7.13
39	A	1130	1124	0.21
40	A	1054	1048	1.51
41	A	1026	1020	0.26
42	A	1012	1006	0.16
43	A	997	992	0.38
44	A	964	959	2.70
45	A	947	942	1.92
46	A	909	904	1.97
47	A	853	848	0.60
48	A	845	840	0.47
49	A	796	792	0.33
50	A	754	750	2.39
51	A	725	721	1.61
52	A	487	485	0.15
53	A	423	421	0.17
54	A	363	361	0.13
55	A	310	308	0.03
56	A	286	284	0.00
57	A	255	253	0.00
58	A	238	237	0.01
59	A	211	210	0.04
60	A	149	148	0.02
61	A	105	105	0.01
62	A	76	75	0.00
63	A	64	64	0.01

Unscaled Zero Point Vibrational Energy (zpe) 46264.6 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 46010.1 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 BLYP/6-31G(2df,p)

A	B	C
0.18805	0.03563	0.03211

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	0.144	-0.204
H2	-0.595	0.112	-1.312
C3	-0.774	1.617	0.229
C4	-1.726	-0.768	0.306
C5	0.795	-0.417	0.258
C6	-3.120	-0.458	-0.280
C7	2.035	0.248	-0.381
C8	3.359	-0.421	0.044
H9	-0.759	1.706	1.330
H10	0.018	2.269	-0.169
H11	-1.735	2.021	-0.124
H12	-1.769	-0.709	1.410
H13	-1.470	-1.816	0.070
H14	0.826	-1.499	0.032
H15	0.865	-0.337	1.360
H16	-3.866	-1.187	0.075
H17	-3.479	0.543	0.006
H18	-3.107	-0.505	-1.382
H19	2.072	1.318	-0.116
H20	1.941	0.208	-1.482
H21	4.227	0.067	-0.428
H22	3.500	-0.369	1.137
H23	3.378	-1.487	-0.241

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		1.1083	1.5476	1.5534	1.5530	2.6142	2.6205	3.9845	2.1966	2.2067	2.2064	2.1802	2.1714	2.1734	2.1813	3.5587	2.9366	2.8654	2.8988	2.8244	4.8098	4.3225	4.2781
H2	1.1083		2.1616	2.1614	2.1628	2.7862	2.7939	4.2145	3.0897	2.5170	2.5207	3.0756	2.5282	2.5341	3.0779	3.7823	3.1997	2.5876	3.1623	2.5439	4.9028	4.7957	4.4146
C3	1.5476	2.1616		2.5688	2.5689	3.1726	3.1844	4.6123	1.1041	1.1005	1.1006	2.7910	3.5062	3.5079	2.7894	4.1761	2.9185	3.5415	2.8825	3.5048	5.2768	4.7996	5.2049
C4	1.5534	2.1614	2.5688		2.5464	1.5434	3.9565	5.1041	2.8466	3.5340	2.8215	1.1061	1.1047	2.6687	2.8307	2.1923	2.2092	2.1969	4.3539	4.1952	6.0560	5.3068	5.1835
C5	1.5530	2.1628	2.5689	2.5464		3.9522	1.5452	2.5728	2.8406	2.8285	3.5341	2.8264	2.6690	1.1058	1.1071	4.7278	4.3879	4.2341	2.1862	2.1749	3.5326	2.8442	2.8395
C6	2.6142	2.7862	3.1726	1.5434	3.9522		5.2044	6.4874	3.5845	4.1583	2.8433	2.1779	2.1659	4.0926	4.3112	1.1016	1.1011	1.1030	5.4896	5.2442	7.3669	6.7703	6.5789
C7	2.6205	2.7939	3.1844	3.9565	1.5452	5.2044		1.5431	3.5859	2.8638	4.1744	4.3123	4.0925	2.1646	2.1774	6.0901	5.5357	5.2931	1.1033	1.1055	2.1994	2.1975	2.1977
C8	3.9845	4.2145	4.6123	5.1041	2.5728	6.4874	1.5431		4.8098	4.2953	5.6519	5.3149	5.0264	2.7533	2.8210	7.2655	6.9059	6.6225	2.1699	2.1763	1.1015	1.1028	1.1027
H9	2.1966	3.0897	1.1041	2.8466	2.8406	3.5845	3.5859	4.8098		1.7793	1.7793	2.6184	3.8074	3.8031	2.6093	4.4266	3.2410	4.2141	3.2019	4.1755	5.5344	4.7412	5.4559
H10	2.2067	2.5170	1.1005	3.5340	2.8285	4.1583	2.8638	4.2953	1.7793		1.7708	3.8145	4.3540	3.8588	3.1376	5.2039	3.9031	4.3510	2.2644	3.1094	4.7576	4.5599	5.0399
H11	2.2064	2.5207	1.1006	2.8215	3.5341	2.8433	4.1744	5.6519	1.7793	1.7708		3.1307	3.8508	4.3554	3.8104	3.8556	2.2892	3.1377	3.8713	4.3176	6.2813	5.8912	6.2013
H12	2.1802	3.0756	2.7910	1.1061	2.8264	2.1779	4.3123	5.3149	2.6184	3.8145	3.1307		1.7640	3.0422	2.6610	2.5311	2.5418	3.1026	4.6031	4.7924	6.3189	5.2870	5.4609
H13	2.1714	2.5282	3.5062	1.1047	2.6690	2.1659	4.0925	5.0264	3.8074	4.3540	3.8508	1.7640		2.3175	3.0504	2.4775	3.0996	2.5513	4.7330	4.2591	6.0202	5.2847	4.8687
H14	2.1734	2.5341	3.5079	2.6687	1.1058	4.0926	2.1646	2.7533	3.8031	3.8588	4.3554	3.0422	2.3175		1.7650	4.7020	4.7645	4.2962	3.0840	2.5401	3.7723	3.1060	2.5668
H15	2.1813	3.0779	2.7894	2.8307	1.1071	4.3112	2.1774	2.8210	2.6093	3.1376	3.8104	2.6610	3.0504	1.7650		4.9756	4.6345	4.8299	2.5241	3.0869	3.8285	2.6443	3.1933
H16	3.5587	3.7823	4.1761	2.1923	4.7278	1.1016	6.0901	7.2655	4.4266	5.2039	3.8556	2.5311	2.4775	4.7020	4.9756		1.7738	1.7783	6.4472	6.1716	8.2045	7.4866	7.2568
H17	2.9366	3.1997	2.9185	2.2092	4.3879	1.1011	5.5357	6.9059	3.2410	3.9031	2.2892	2.5418	3.0996	4.7645	4.6345	1.7738		1.7785	5.6060	5.6304	7.7326	7.1285	7.1551
H18	2.8654	2.5876	3.5415	2.1969	4.2341	1.1030	5.2931	6.6225	4.2141	4.3510	3.1377	3.1026	2.5513	4.2962	4.8299	1.7783	1.7785		5.6349	5.0996	7.4181	7.0724	6.6577
H19	2.8988	3.1623	2.8825	4.3539	2.1862	5.4896	1.1033	2.1699	3.2019	2.2644	3.8713	4.6031	4.7330	3.0840	2.5241	6.4472	5.6060	5.6349		1.7647	2.5114	2.5408	3.0963
H20	2.8244	2.5439	3.5048	4.1952	2.1749	5.2442	1.1055	2.1763	4.1755	3.1094	4.3176	4.7924	4.2591	2.5401	3.0869	6.1716	5.6304	5.0996	1.7647		2.5211	3.1017	2.5452
H21	4.8098	4.9028	5.2768	6.0560	3.5326	7.3669	2.1994	1.1015	5.5344	4.7576	6.2813	6.3189	6.0202	3.7723	3.8285	8.2045	7.7326	7.4181	2.5114	2.5211		1.7792	1.7798
H22	4.3225	4.7957	4.7996	5.3068	2.8442	6.7703	2.1975	1.1028	4.7412	4.5599	5.8912	5.2870	5.2847	3.1060	2.6443	7.4866	7.1285	7.0724	2.5408	3.1017	1.7792		1.7776
H23	4.2781	4.4146	5.2049	5.1835	2.8395	6.5789	2.1977	1.1027	5.4559	5.0399	6.2013	5.4609	4.8687	2.5668	3.1933	7.2568	7.1551	6.6577	3.0963	2.5452	1.7798	1.7776

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	110.748	C1	C3	H10	111.766
C1	C3	H11	111.742	C1	C4	C6	115.162
C1	C4	H12	108.964	C1	C4	H13	108.363
C1	C5	C7	115.517	C1	C5	H14	108.489
C1	C5	H15	109.018	H2	C1	C3	107.805
H2	C1	C4	107.405	H2	C1	C5	107.542
C3	C1	C4	111.859	C3	C1	C5	111.892
C4	C1	C5	110.112	C4	C6	H16	110.854
C4	C6	H17	112.231	C4	C6	H18	111.136
C5	C7	C8	112.836	C5	C7	H19	110.148
C5	C7	H20	109.142	C6	C4	H12	109.468
C6	C4	H13	108.617	C7	C5	H14	108.334
C7	C5	H15	109.244	C7	C8	H21	111.446
C7	C8	H22	111.223	C7	C8	H23	111.235
C8	C7	H19	109.027	C8	C7	H20	109.400
H9	C3	H10	107.628	H9	C3	H11	107.618
H10	C3	H11	107.122	H12	C4	H13	105.857
H14	C5	H15	105.797	H16	C6	H17	107.273
H16	C6	H18	107.539	H17	C6	H18	107.588
H19	C7	H20	106.060	H21	C8	H22	107.635
H21	C8	H23	107.695	H22	C8	H23	107.412

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.088
2	H	0.045
3	C	-0.356
4	C	-0.131
5	C	-0.123
6	C	-0.355
7	C	-0.142
8	C	-0.340
9	H	0.094
10	H	0.099
11	H	0.097
12	H	0.073
13	H	0.072
14	H	0.068
15	H	0.070
16	H	0.094
17	H	0.104
18	H	0.097
19	H	0.082
20	H	0.075
21	H	0.093
22	H	0.098
23	H	0.098

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

	x	y	z	Total
	-0.002	-0.007	-0.043	0.044
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.190	0.293	-0.210
y	0.293	-48.422	0.216
z	-0.210	0.216	-47.967

Traceless
	x	y	z
x	-0.995	0.293	-0.210
y	0.293	0.157	0.216
z	-0.210	0.216	0.838

Polar
3z²-r²	1.677
x²-y²	-0.768
xy	0.293
xz	-0.210
yz	0.216

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

	x	y	z
x	14.364	0.045	0.022
y	0.045	11.226	-0.034
z	0.022	-0.034	10.424

<r²> (average value of r²) Å²

<r²>	368.894
(<r²>)^1/2	19.207

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

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

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