CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-276.309044
Energy at 298.15K	-276.326217
Nuclear repulsion energy	321.806232

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3022	26.87
2	A	3125	3016	50.83
3	A	3121	3012	31.58
4	A	3117	3008	30.45
5	A	3117	3007	28.84
6	A	3115	3006	48.56
7	A	3077	2970	37.22
8	A	3062	2955	24.27
9	A	3046	2939	8.20
10	A	3039	2932	24.67
11	A	3036	2930	24.01
12	A	3034	2928	38.69
13	A	3029	2923	49.09
14	A	3020	2914	38.78
15	A	3006	2901	13.39
16	A	2993	2889	10.41
17	A	1482	1430	9.12
18	A	1479	1427	4.54
19	A	1476	1425	3.99
20	A	1470	1418	2.57
21	A	1468	1416	4.21
22	A	1466	1415	7.32
23	A	1464	1413	2.75
24	A	1458	1407	0.71
25	A	1447	1396	0.25
26	A	1398	1349	5.70
27	A	1395	1346	3.69
28	A	1393	1345	1.83
29	A	1388	1339	0.99
30	A	1370	1322	0.89
31	A	1362	1314	0.29
32	A	1322	1275	0.10
33	A	1313	1267	0.59
34	A	1289	1244	0.63
35	A	1271	1226	0.74
36	A	1242	1199	3.17
37	A	1186	1145	0.02
38	A	1175	1134	0.18
39	A	1169	1129	5.87
40	A	1101	1063	1.00
41	A	1069	1031	0.85
42	A	1058	1021	0.20
43	A	1036	1000	1.01
44	A	996	961	4.50
45	A	962	929	2.99
46	A	943	910	2.26
47	A	891	860	1.12
48	A	862	832	0.65
49	A	826	797	0.19
50	A	775	748	4.20
51	A	743	717	2.00
52	A	500	483	0.23
53	A	435	420	0.20
54	A	374	361	0.16
55	A	319	308	0.04
56	A	289	278	0.00
57	A	261	252	0.00
58	A	246	237	0.00
59	A	215	207	0.07
60	A	150	145	0.02
61	A	107	103	0.01
62	A	77	74	0.00
63	A	63	61	0.01

Unscaled Zero Point Vibrational Energy (zpe) 47423.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 45763.9 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 B3PW91/cc-pVDZ

A	B	C
0.19239	0.03634	0.03275

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.571	0.140	-0.209
H2	-0.590	0.115	-1.318
C3	-0.766	1.593	0.229
C4	-1.707	-0.767	0.289
C5	0.787	-0.419	0.242
C6	-3.092	-0.442	-0.262
C7	2.017	0.252	-0.369
C8	3.325	-0.413	0.049
H9	-0.755	1.675	1.330
H10	0.027	2.249	-0.162
H11	-1.724	2.003	-0.126
H12	-1.731	-0.733	1.395
H13	-1.456	-1.810	0.028
H14	0.820	-1.497	-0.003
H15	0.850	-0.362	1.346
H16	-3.836	-1.177	0.083
H17	-3.446	0.552	0.054
H18	-3.097	-0.460	-1.365
H19	2.048	1.318	-0.086
H20	1.929	0.233	-1.471
H21	4.196	0.084	-0.406
H22	3.458	-0.382	1.143
H23	3.351	-1.473	-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		1.1086	1.5302	1.5367	1.5360	2.5876	2.5948	3.9430	2.1818	2.1924	2.1922	2.1639	2.1552	2.1575	2.1656	3.5328	2.9166	2.8420	2.8739	2.8018	4.7709	4.2820	4.2407
H2	1.1086		2.1468	2.1466	2.1474	2.7720	2.7769	4.1793	3.0777	2.5043	2.5044	3.0627	2.5037	2.5118	3.0649	3.7643	3.1988	2.5729	3.1495	2.5262	4.8714	4.7630	4.3793
C3	1.5302	2.1468		2.5412	2.5417	3.1291	3.1465	4.5599	1.1042	1.1006	1.1006	2.7752	3.4786	3.4807	2.7718	4.1373	2.8808	3.4915	2.8449	3.4646	5.2250	4.7521	5.1560
C4	1.5367	2.1466	2.5412		2.5179	1.5258	3.9157	5.0493	2.8198	3.5076	2.8002	1.1064	1.1046	2.6457	2.7953	2.1783	2.1954	2.1827	4.3107	4.1615	6.0037	5.2490	5.1352
C5	1.5360	2.1474	2.5417	2.5179		3.9110	1.5282	2.5452	2.8190	2.8032	3.5077	2.7867	2.6481	1.1057	1.1073	4.6871	4.3469	4.2031	2.1713	2.1598	3.5062	2.8197	2.8163
C6	2.5876	2.7720	3.1291	1.5258	3.9110		5.1562	6.4237	3.5323	4.1203	2.8043	2.1641	2.1520	4.0590	4.2574	1.1014	1.1013	1.1030	5.4352	5.2082	7.3076	6.6991	6.5242
C7	2.5948	2.7769	3.1465	3.9157	1.5282	5.1562		1.5256	3.5490	2.8269	4.1375	4.2571	4.0584	2.1502	2.1634	6.0413	5.4874	5.2580	1.1035	1.1056	2.1858	2.1831	2.1837
C8	3.9430	4.1793	4.5599	5.0493	2.5452	6.4237	1.5256		4.7590	4.2435	5.5998	5.2411	4.9808	2.7298	2.7948	7.2012	6.8392	6.5754	2.1554	2.1621	1.1014	1.1028	1.1028
H9	2.1818	3.0777	1.1042	2.8198	2.8190	3.5323	3.5490	4.7590		1.7791	1.7791	2.5992	3.7863	3.7839	2.5937	4.3793	3.1833	4.1603	3.1607	4.1388	5.4824	4.6925	5.4111
H10	2.1924	2.5043	1.1006	3.5076	2.8032	4.1203	2.8269	4.2435	1.7791		1.7688	3.7953	4.3260	3.8318	3.1255	5.1688	3.8717	4.3066	2.2264	3.0653	4.7039	4.5164	4.9912
H11	2.1922	2.5044	1.1006	2.8002	3.5077	2.8043	4.1375	5.5998	1.7791	1.7688		3.1299	3.8254	4.3277	3.7925	3.8223	2.2589	3.0799	3.8339	4.2764	6.2294	5.8441	6.1525
H12	2.1639	3.0627	2.7752	1.1064	2.7867	2.1641	4.2571	5.2411	2.5992	3.7953	3.1299		1.7619	3.0069	2.6071	2.5199	2.5284	3.0918	4.5472	4.7479	6.2476	5.2068	5.3932
H13	2.1552	2.5037	3.4786	1.1046	2.6481	2.1520	4.0584	4.9808	3.7863	4.3260	3.8254	1.7619		2.2974	3.0249	2.4634	3.0886	2.5407	4.6986	4.2291	5.9766	5.2379	4.8268
H14	2.1575	2.5118	3.4807	2.6457	1.1057	4.0590	2.1502	2.7298	3.7839	3.8318	4.3277	3.0069	2.2974		1.7630	4.6673	4.7323	4.2739	3.0720	2.5255	3.7495	3.0854	2.5436
H15	2.1656	3.0649	2.7718	2.7953	1.1073	4.2574	2.1634	2.7948	2.5937	3.1255	3.7925	2.6071	3.0249	1.7630		4.9205	4.5781	4.7889	2.5121	3.0750	3.8033	2.6166	3.1701
H16	3.5328	3.7643	4.1373	2.1783	4.6871	1.1014	6.0413	7.2012	4.3793	5.1688	3.8223	2.5199	2.4634	4.6673	4.9205		1.7718	1.7769	6.3930	6.1353	8.1447	7.4135	7.2006
H17	2.9166	3.1988	2.8808	2.1954	4.3469	1.1013	5.4874	6.8392	3.1833	3.8717	2.2589	2.5284	3.0886	4.7323	4.5781	1.7718		1.7773	5.5490	5.5965	7.6700	7.0520	7.0987
H18	2.8420	2.5729	3.4915	2.1827	4.2031	1.1030	5.2580	6.5754	4.1603	4.3066	3.0799	3.0918	2.5407	4.2739	4.7889	1.7769	1.7773		5.5915	5.0749	7.3754	7.0190	6.6205
H19	2.8739	3.1495	2.8449	4.3107	2.1713	5.4352	1.1035	2.1554	3.1607	2.2264	3.8339	4.5472	4.6986	3.0720	2.5121	6.3930	5.5490	5.5915		1.7628	2.4977	2.5278	3.0849
H20	2.8018	2.5262	3.4646	4.1615	2.1598	5.2082	1.1056	2.1621	4.1388	3.0653	4.2764	4.7479	4.2291	2.5255	3.0750	6.1353	5.5965	5.0749	1.7628		2.5086	3.0902	2.5327
H21	4.7709	4.8714	5.2250	6.0037	3.5062	7.3076	2.1858	1.1014	5.4824	4.7039	6.2294	6.2476	5.9766	3.7495	3.8033	8.1447	7.6700	7.3754	2.4977	2.5086		1.7778	1.7783
H22	4.2820	4.7630	4.7521	5.2490	2.8197	6.6991	2.1831	1.1028	4.6925	4.5164	5.8441	5.2068	5.2379	3.0854	2.6166	7.4135	7.0520	7.0190	2.5278	3.0902	1.7778		1.7762
H23	4.2407	4.3793	5.1560	5.1352	2.8163	6.5242	2.1837	1.1028	5.4111	4.9912	6.1525	5.3932	4.8268	2.5436	3.1701	7.2006	7.0987	6.6205	3.0849	2.5327	1.7783	1.7762

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	110.788	C1	C3	H10	111.855
C1	C3	H11	111.834	C1	C4	C6	115.334
C1	C4	H12	108.818	C1	C4	H13	108.254
C1	C5	C7	115.726	C1	C5	H14	108.409
C1	C5	H15	108.939	H2	C1	C3	107.816
H2	C1	C4	107.372	H2	C1	C5	107.476
C3	C1	C4	111.906	C3	C1	C5	111.979
C4	C1	C5	110.057	C4	C6	H16	110.986
C4	C6	H17	112.371	C4	C6	H18	111.245
C5	C7	C8	112.905	C5	C7	H19	110.143
C5	C7	H20	109.119	C6	C4	H12	109.582
C6	C4	H13	108.739	C7	C5	H14	108.371
C7	C5	H15	109.296	C7	C8	H21	111.604
C7	C8	H22	111.296	C7	C8	H23	111.349
C8	C7	H19	109.074	C8	C7	H20	109.481
H9	C3	H10	107.594	H9	C3	H11	107.595
H10	C3	H11	106.944	H12	C4	H13	105.671
H14	C5	H15	105.622	H16	C6	H17	107.100
H16	C6	H18	107.421	H17	C6	H18	107.471
H19	C7	H20	105.876	H21	C8	H22	107.524
H21	C8	H23	107.570	H22	C8	H23	107.278

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.171
2	H	0.012
3	C	-0.030
4	C	-0.061
5	C	-0.025
6	C	-0.067
7	C	-0.094
8	C	-0.070
9	H	0.036
10	H	0.037
11	H	0.036
12	H	0.026
13	H	0.025
14	H	0.021
15	H	0.023
16	H	0.038
17	H	0.043
18	H	0.039
19	H	0.038
20	H	0.030
21	H	0.036
22	H	0.040
23	H	0.039

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

	x	y	z	Total
	-0.004	-0.002	-0.060	0.060
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.772	0.319	-0.200
y	0.319	-48.203	0.216
z	-0.200	0.216	-47.863

Traceless
	x	y	z
x	-0.739	0.319	-0.200
y	0.319	0.114	0.216
z	-0.200	0.216	0.625

Polar
3z²-r²	1.250
x²-y²	-0.569
xy	0.319
xz	-0.200
yz	0.216

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

	x	y	z
x	14.150	0.008	0.042
y	0.008	11.324	-0.069
z	0.042	-0.069	10.573

<r²> (average value of r²) Å²

<r²>	362.328
(<r²>)^1/2	19.035

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

using model chemistry: B3PW91/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: B3PW91/cc-pVDZ

States and conformations

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