CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

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

	hartrees
Energy at 0K	-237.123786
Energy at 298.15K	-237.138674
HF Energy	-237.123786
Nuclear repulsion energy	255.601655

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	2996	92.39
2	A'	3096	2987	75.77
3	A'	3092	2984	31.67
4	A'	3045	2939	52.00
5	A'	3028	2922	13.72
6	A'	3022	2917	24.76
7	A'	3008	2903	74.01
8	A'	2977	2873	12.28
9	A'	1526	1473	4.58
10	A'	1518	1465	4.79
11	A'	1506	1454	8.58
12	A'	1496	1444	0.60
13	A'	1417	1368	1.68
14	A'	1412	1362	3.18
15	A'	1375	1327	1.85
16	A'	1364	1317	0.40
17	A'	1303	1258	1.59
18	A'	1201	1159	0.07
19	A'	1173	1132	0.54
20	A'	1061	1024	0.03
21	A'	965	931	1.90
22	A'	951	917	1.34
23	A'	812	784	0.90
24	A'	761	734	3.23
25	A'	422	407	0.15
26	A'	376	363	0.09
27	A'	217	210	0.00
28	A'	194	187	0.00
29	A'	78	75	0.00
30	A"	3108	2999	13.24
31	A"	3099	2991	45.20
32	A"	3095	2987	10.93
33	A"	3038	2931	0.36
34	A"	3027	2921	46.43
35	A"	3002	2897	0.60
36	A"	1517	1464	3.36
37	A"	1512	1459	0.12
38	A"	1510	1457	0.44
39	A"	1486	1434	0.02
40	A"	1412	1362	0.50
41	A"	1380	1332	1.03
42	A"	1309	1264	2.16
43	A"	1276	1232	4.53
44	A"	1173	1132	5.87
45	A"	1051	1014	1.73
46	A"	1028	992	0.25
47	A"	982	948	4.94
48	A"	881	850	0.01
49	A"	758	732	0.23
50	A"	436	421	0.13
51	A"	301	291	0.01
52	A"	263	253	0.03
53	A"	209	201	0.05
54	A"	80	77	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41217.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 39774.6 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 TPSSh/6-31G(2df,p)

A	B	C
0.21704	0.06137	0.05285

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.099	-0.184	0.000
C2	1.282	-0.858	0.000
H3	-0.864	-0.975	0.000
C4	-0.316	0.675	1.261
C5	-0.316	0.675	-1.261
C6	-0.316	-0.106	2.582
C7	-0.316	-0.106	-2.582
H8	2.079	-0.104	0.000
H9	1.420	-1.491	0.882
H10	1.420	-1.491	-0.882
H11	0.457	1.455	1.299
H12	0.457	1.455	-1.299
H13	-1.275	1.201	1.162
H14	-1.275	1.201	-1.162
H15	-0.561	0.553	3.422
H16	-0.561	0.553	-3.422
H17	-1.061	-0.911	2.563
H18	0.658	-0.558	2.792
H19	-1.061	-0.911	-2.563
H20	0.658	-0.558	-2.792

Atom - Atom Distances (Å)

	C1	C2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5364	1.1009	1.5415	1.5415	2.5921	2.5921	2.1796	2.1897	2.1897	2.1639	2.1639	2.1566	2.1566	3.5302	3.5302	2.8321	2.9173	2.8321	2.9173
C2	1.5364		2.1491	2.5484	2.5484	3.1279	3.1279	1.0974	1.0945	1.0945	2.7777	2.7777	3.4822	3.4822	4.1341	4.1341	3.4723	2.8767	3.4723	2.8767
H3	1.1009	2.1491		2.1485	2.1485	2.7787	2.7787	3.0696	2.5022	2.5022	3.0562	3.0562	2.5009	2.5009	3.7596	3.7596	2.5710	3.2077	2.5710	3.2077
C4	1.5415	2.5484	2.1485		2.5229	1.5344	3.9220	2.8170	2.8024	3.5074	1.0990	2.7859	1.0980	2.6591	2.1774	4.6910	2.1825	2.1942	4.2064	4.3478
C5	1.5415	2.5484	2.1485	2.5229		3.9220	1.5344	2.8170	3.5074	2.8024	2.7859	1.0990	2.6591	1.0980	4.6910	2.1774	4.2064	4.3478	2.1825	2.1942
C6	2.5921	3.1279	2.7787	1.5344	3.9220		5.1637	3.5219	2.7971	4.1144	2.1640	4.2539	2.1547	4.0801	1.0951	6.0444	1.0963	1.0946	5.2600	5.4804
C7	2.5921	3.1279	2.7787	3.9220	1.5344	5.1637		3.5219	4.1144	2.7971	4.2539	2.1640	4.0801	2.1547	6.0444	1.0951	5.2600	5.4804	1.0963	1.0946
H8	2.1796	1.0974	3.0696	2.8170	2.8170	3.5219	3.5219		1.7713	1.7713	2.5976	2.5976	3.7821	3.7821	4.3710	4.3710	4.1324	3.1657	4.1324	3.1657
H9	2.1897	1.0945	2.5022	2.8024	3.5074	2.7971	4.1144	1.7713		1.7632	3.1279	3.7899	3.8197	4.3231	3.8149	5.1593	3.0524	2.2588	4.2841	3.8663
H10	2.1897	1.0945	2.5022	3.5074	2.8024	4.1144	2.7971	1.7713	1.7632		3.7899	3.1279	4.3231	3.8197	5.1593	3.8149	4.2841	3.8663	3.0524	2.2588
H11	2.1639	2.7777	3.0562	1.0990	2.7859	2.1640	4.2539	2.5976	3.1279	3.7899		2.5976	1.7564	3.0206	2.5212	4.9124	3.0821	2.5148	4.7763	4.5640
H12	2.1639	2.7777	3.0562	2.7859	1.0990	4.2539	2.1640	2.5976	3.7899	3.1279	2.5976		3.0206	1.7564	4.9124	2.5212	4.7763	4.5640	3.0821	2.5148
H13	2.1566	3.4822	2.5009	1.0980	2.6591	2.1547	4.0801	3.7821	3.8197	4.3231	1.7564	3.0206		2.3248	2.4565	4.6843	2.5426	3.0803	4.2872	4.7404
H14	2.1566	3.4822	2.5009	2.6591	1.0980	4.0801	2.1547	3.7821	4.3231	3.8197	3.0206	1.7564	2.3248		4.6843	2.4565	4.2872	4.7404	2.5426	3.0803
H15	3.5302	4.1341	3.7596	2.1774	4.6910	1.0951	6.0444	4.3710	3.8149	5.1593	2.5212	4.9124	2.4565	4.6843		6.8431	1.7692	1.7652	6.1809	6.4290
H16	3.5302	4.1341	3.7596	4.6910	2.1774	6.0444	1.0951	4.3710	5.1593	3.8149	4.9124	2.5212	4.6843	2.4565	6.8431		6.1809	6.4290	1.7692	1.7652
H17	2.8321	3.4723	2.5710	2.1825	4.2064	1.0963	5.2600	4.1324	3.0524	4.2841	3.0821	4.7763	2.5426	4.2872	1.7692	6.1809		1.7698	5.1253	5.6352
H18	2.9173	2.8767	3.2077	2.1942	4.3478	1.0946	5.4804	3.1657	2.2588	3.8663	2.5148	4.5640	3.0803	4.7404	1.7652	6.4290	1.7698		5.6352	5.5846
H19	2.8321	3.4723	2.5710	4.2064	2.1825	5.2600	1.0963	4.1324	4.2841	3.0524	4.7763	3.0821	4.2872	2.5426	6.1809	1.7692	5.1253	5.6352		1.7698
H20	2.9173	2.8767	3.2077	4.3478	2.1942	5.4804	1.0946	3.1657	3.8663	2.2588	4.5640	2.5148	4.7404	3.0803	6.4290	1.7652	5.6352	5.5846	1.7698

picture of Pentane, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.589	C1	C2	H9	111.566
C1	C2	H10	111.566	C1	C4	C6	114.853
C1	C4	H11	108.913	C1	C4	H13	108.411
C1	C5	C7	114.853	C1	C5	H12	108.913
C1	C5	H14	108.411	C2	C1	H3	108.011
C2	C1	C4	111.778	C2	C1	C5	111.778
H3	C1	C4	107.625	H3	C1	C5	107.625
C4	C1	C5	109.829	C4	C6	H15	110.684
C4	C6	H17	111.027	C4	C6	H18	112.063
C5	C7	H16	110.684	C5	C7	H19	111.027
C5	C7	H20	112.063	C6	C4	H11	109.405
C6	C4	H13	108.743	C7	C5	H12	109.405
C7	C5	H14	108.743	H8	C2	H9	107.817
H8	C2	H10	107.817	H9	C2	H10	107.306
H11	C4	H13	106.159	H12	C5	H14	106.159
H15	C6	H17	107.677	H15	C6	H18	107.433
H16	C7	H19	107.677	H16	C7	H20	107.433
H17	C6	H18	107.767	H19	C7	H20	107.767

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Pentane, 3-methyl-)

using model chemistry: TPSSh/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 C6H14 (Pentane, 3-methyl-)

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

States and conformations

All results from a given calculation for C₆H₁₄ (Pentane, 3-methyl-)