CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-41.471912
Energy at 298.15K	-41.486712
HF Energy	-40.970531
Nuclear repulsion energy	145.079549

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 MP2/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3029	162.31
2	A'	3122	3017	186.96
3	A'	3119	3014	8.74
4	A'	3086	2982	58.64
5	A'	3031	2929	51.04
6	A'	3026	2924	8.66
7	A'	3020	2918	37.05
8	A'	3019	2917	84.38
9	A'	1546	1494	5.27
10	A'	1531	1480	16.70
11	A'	1522	1471	14.15
12	A'	1517	1466	0.13
13	A'	1452	1403	6.01
14	A'	1444	1395	6.70
15	A'	1409	1361	0.02
16	A'	1396	1349	1.08
17	A'	1323	1278	0.84
18	A'	1233	1192	0.04
19	A'	1195	1154	1.12
20	A'	1078	1042	0.13
21	A'	988	954	1.91
22	A'	977	944	4.89
23	A'	834	806	3.14
24	A'	771	745	3.85
25	A'	432	418	0.17
26	A'	381	368	0.09
27	A'	223	215	0.02
28	A'	180	174	0.01
29	A'	72	69	0.00
30	A"	3138	3032	18.81
31	A"	3125	3019	36.11
32	A"	3120	3015	49.49
33	A"	3078	2974	0.02
34	A"	3025	2923	63.10
35	A"	3015	2913	8.17
36	A"	1535	1483	4.83
37	A"	1526	1475	1.38
38	A"	1524	1473	0.81
39	A"	1506	1455	0.20
40	A"	1449	1400	5.65
41	A"	1413	1366	0.01
42	A"	1335	1290	0.50
43	A"	1297	1254	1.06
44	A"	1204	1163	3.98
45	A"	1084	1048	2.51
46	A"	1043	1008	0.42
47	A"	1010	976	9.50
48	A"	892	862	0.02
49	A"	789	762	0.38
50	A"	448	433	0.24
51	A"	321	310	0.01
52	A"	247	238	0.02
53	A"	178	172	0.00
54	A"	33	32	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41696.6 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 40291.5 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 MP2/CEP-31G

A	B	C
0.20914	0.05898	0.05084

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.205	0.000
C2	-1.569	0.115	0.000
H3	0.287	1.287	0.000
C4	0.620	-0.452	1.290
C5	0.620	-0.452	-1.290
C6	0.227	0.265	2.632
C7	0.227	0.265	-2.632
H8	-1.893	-0.952	0.000
H9	-2.002	0.610	0.895
H10	-2.002	0.610	-0.895
H11	0.309	-1.524	1.331
H12	0.309	-1.524	-1.331
H13	1.730	-0.435	1.188
H14	1.730	-0.435	-1.188
H15	0.785	-0.172	3.488
H16	0.785	-0.172	-3.488
H17	0.469	1.350	2.578
H18	-0.858	0.164	2.847
H19	0.469	1.350	-2.578
H20	-0.858	0.164	-2.847

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		1.5719	1.1193	1.5744	1.5744	2.6420	2.6420	2.2180	2.2300	2.2300	2.2035	2.2035	2.1940	2.1940	3.5949	3.5949	2.8593	2.9743	2.8593	2.9743
C2	1.5719		2.1952	2.6031	2.6031	3.1895	3.1895	1.1143	1.1107	1.1107	2.8260	2.8260	3.5495	3.5495	4.2180	4.2180	3.5108	2.9354	3.5108	2.9354
H3	1.1193	2.1952		2.1904	2.1904	2.8235	2.8235	3.1242	2.5492	2.5492	3.1099	3.1099	2.5413	2.5413	3.8134	3.8134	2.5848	3.2679	2.5848	3.2679
C4	1.5744	2.6031	2.1904		2.5790	1.5719	4.0056	2.8677	2.8558	3.5740	1.1164	2.8479	1.1152	2.7148	2.2222	4.7883	2.2206	2.2341	4.2692	4.4361
C5	1.5744	2.6031	2.1904	2.5790		4.0056	1.5719	2.8677	3.5740	2.8558	2.8479	1.1164	2.7148	1.1152	4.7883	2.2222	4.2692	4.4361	2.2206	2.2341
C6	2.6420	3.1895	2.8235	1.5719	4.0056		5.2632	3.5913	2.8459	4.1861	2.2138	4.3484	2.1992	4.1640	1.1122	6.1604	1.1129	1.1106	5.3265	5.5863
C7	2.6420	3.1895	2.8235	4.0056	1.5719	5.2632		3.5913	4.1861	2.8459	4.3484	2.2138	4.1640	2.1992	6.1604	1.1122	5.3265	5.5863	1.1129	1.1106
H8	2.2180	1.1143	3.1242	2.8677	2.8677	3.5913	3.5913		1.8031	1.8031	2.6358	2.6358	3.8472	3.8472	4.4659	4.4659	4.1857	3.2285	4.1857	3.2285
H9	2.2300	1.1107	2.5492	2.8558	3.5740	2.8459	4.1861	1.8031		1.7906	3.1756	3.8536	3.8865	4.3998	3.8861	5.2528	3.0797	2.3060	4.3261	3.9389
H10	2.2300	1.1107	2.5492	3.5740	2.8558	4.1861	2.8459	1.8031	1.7906		3.8536	3.1756	4.3998	3.8865	5.2528	3.8861	4.3261	3.9389	3.0797	2.3060
H11	2.2035	2.8260	3.1099	1.1164	2.8479	2.2138	4.3484	2.6358	3.1756	3.8536		2.6615	1.7956	3.0897	2.5896	5.0270	3.1370	2.5522	4.8540	4.6552
H12	2.2035	2.8260	3.1099	2.8479	1.1164	4.3484	2.2138	2.6358	3.8536	3.1756	2.6615		3.0897	1.7956	5.0270	2.5896	4.8540	4.6552	3.1370	2.5522
H13	2.1940	3.5495	2.5413	1.1152	2.7148	2.1992	4.1640	3.8472	3.8865	4.3998	1.7956	3.0897		2.3754	2.5003	4.7771	2.5902	3.1326	4.3537	4.8312
H14	2.1940	3.5495	2.5413	2.7148	1.1152	4.1640	2.1992	3.8472	4.3998	3.8865	3.0897	1.7956	2.3754		4.7771	2.5003	4.3537	4.8312	2.5902	3.1326
H15	3.5949	4.2180	3.8134	2.2222	4.7883	1.1122	6.1604	4.4659	3.8861	5.2528	2.5896	5.0270	2.5003	4.7771		6.9755	1.8018	1.7958	6.2615	6.5536
H16	3.5949	4.2180	3.8134	4.7883	2.2222	6.1604	1.1122	4.4659	5.2528	3.8861	5.0270	2.5896	4.7771	2.5003	6.9755		6.2615	6.5536	1.8018	1.7958
H17	2.8593	3.5108	2.5848	2.2206	4.2692	1.1129	5.3265	4.1857	3.0797	4.3261	3.1370	4.8540	2.5902	4.3537	1.8018	6.2615		1.8002	5.1552	5.7096
H18	2.9743	2.9354	3.2679	2.2341	4.4361	1.1106	5.5863	3.2285	2.3060	3.9389	2.5522	4.6552	3.1326	4.8312	1.7958	6.5536	1.8002		5.7096	5.6949
H19	2.8593	3.5108	2.5848	4.2692	2.2206	5.3265	1.1129	4.1857	4.3261	3.0797	4.8540	3.1370	4.3537	2.5902	6.2615	1.8018	5.1552	5.7096		1.8002
H20	2.9743	2.9354	3.2679	4.4361	2.2341	5.5863	1.1106	3.2285	3.9389	2.3060	4.6552	2.5522	4.8312	3.1326	6.5536	1.7958	5.7096	5.6949	1.8002

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	110.152	C1	C2	H9	111.302
C1	C2	H10	111.302	C1	C4	C6	114.223
C1	C4	H11	108.759	C1	C4	H13	108.100
C1	C5	C7	114.223	C1	C5	H12	108.759
C1	C5	H14	108.100	C2	C1	H3	108.138
C2	C1	C4	111.653	C2	C1	C5	111.653
H3	C1	C4	107.615	H3	C1	C5	107.615
C4	C1	C5	109.981	C4	C6	H15	110.601
C4	C6	H17	110.433	C4	C6	H18	111.632
C5	C7	H16	110.601	C5	C7	H19	110.433
C5	C7	H20	111.632	C6	C4	H11	109.711
C6	C4	H13	108.657	C7	C5	H12	109.711
C7	C5	H14	108.657	H8	C2	H9	108.267
H8	C2	H10	108.267	H9	C2	H10	107.427
H11	C4	H13	107.147	H12	C5	H14	107.147
H15	C6	H17	108.145	H15	C6	H18	107.783
H16	C7	H19	108.145	H16	C7	H20	107.783
H17	C6	H18	108.123	H19	C7	H20	108.123

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/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 C6H14 (Pentane, 3-methyl-)

using model chemistry: MP2/CEP-31G

States and conformations

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