CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-236.272103
Energy at 298.15K	-236.287302
HF Energy	-235.385538
Nuclear repulsion energy	257.198317

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 MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3024	63.00
2	A'	3215	3011	51.06
3	A'	3212	3008	25.36
4	A'	3162	2961	47.56
5	A'	3127	2928	9.17
6	A'	3121	2922	17.05
7	A'	3108	2911	60.28
8	A'	3085	2889	11.42
9	A'	1578	1478	4.18
10	A'	1565	1466	7.64
11	A'	1555	1456	10.44
12	A'	1545	1447	0.35
13	A'	1466	1373	1.43
14	A'	1462	1370	5.40
15	A'	1423	1333	1.22
16	A'	1408	1318	0.17
17	A'	1346	1261	1.54
18	A'	1242	1163	0.09
19	A'	1219	1142	0.71
20	A'	1112	1042	0.05
21	A'	1010	946	1.49
22	A'	986	923	1.47
23	A'	846	792	0.73
24	A'	792	742	3.09
25	A'	446	418	0.11
26	A'	400	374	0.10
27	A'	245	230	0.01
28	A'	201	189	0.00
29	A'	87	81	0.00
30	A"	3233	3028	9.63
31	A"	3222	3018	22.63
32	A"	3215	3011	16.92
33	A"	3155	2954	0.00
34	A"	3126	2928	36.04
35	A"	3102	2905	0.49
36	A"	1567	1468	3.72
37	A"	1559	1460	0.17
38	A"	1556	1457	0.99
39	A"	1535	1437	0.05
40	A"	1462	1369	1.98
41	A"	1435	1344	0.17
42	A"	1348	1262	1.08
43	A"	1316	1232	2.64
44	A"	1215	1138	4.50
45	A"	1090	1021	2.09
46	A"	1074	1006	0.13
47	A"	1020	955	5.13
48	A"	922	864	0.01
49	A"	789	739	0.22
50	A"	466	437	0.19
51	A"	340	319	0.01
52	A"	279	261	0.03
53	A"	216	202	0.04
54	A"	74	69	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42754.6 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 40039.7 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 MP2/6-31G**

A	B	C
0.22254	0.06212	0.05345

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

Geometric Data calculated at MP2/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.212	0.000
C2	-1.521	0.077	0.000
H3	0.248	1.282	0.000
C4	0.624	-0.407	1.255
C5	0.624	-0.407	-1.255
C6	0.198	0.243	2.568
C7	0.198	0.243	-2.568
H8	-1.805	-0.977	0.000
H9	-1.966	0.545	0.877
H10	-1.966	0.545	-0.877
H11	0.380	-1.474	1.277
H12	0.380	-1.474	-1.277
H13	1.712	-0.344	1.166
H14	1.712	-0.344	-1.166
H15	0.751	-0.179	3.406
H16	0.751	-0.179	-3.406
H17	0.393	1.316	2.547
H18	-0.862	0.099	2.768
H19	0.393	1.316	-2.547
H20	-0.862	0.099	-2.768

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		1.5271	1.0977	1.5323	1.5323	2.5755	2.5755	2.1618	2.1782	2.1782	2.1495	2.1495	2.1443	2.1443	3.5099	3.5099	2.8034	2.9015	2.8034	2.9015
C2	1.5271		2.1401	2.5318	2.5318	3.0947	3.0947	1.0923	1.0887	1.0887	2.7662	2.7662	3.4622	3.4622	4.1026	4.1026	3.4183	2.8458	3.4183	2.8458
H3	1.0977	2.1401		2.1375	2.1375	2.7701	2.7701	3.0526	2.4926	2.4926	3.0404	3.0404	2.4786	2.4786	3.7402	3.7402	2.5511	3.2083	2.5511	3.2083
C4	1.5323	2.5318	2.1375		2.5097	1.5257	3.9008	2.7926	2.7851	3.4868	1.0948	2.7585	1.0934	2.6544	2.1671	4.6683	2.1665	2.1803	4.1805	4.3184
C5	1.5323	2.5318	2.1375	2.5097		3.9008	1.5257	2.7926	3.4868	2.7851	2.7585	1.0948	2.6544	1.0934	4.6683	2.1671	4.1805	4.3184	2.1665	2.1803
C6	2.5755	3.0947	2.7701	1.5257	3.9008		5.1353	3.4781	2.7631	4.0792	2.1561	4.2150	2.1449	4.0709	1.0896	6.0142	1.0906	1.0885	5.2294	5.4421
C7	2.5755	3.0947	2.7701	3.9008	1.5257	5.1353		3.4781	4.0792	2.7631	4.2150	2.1561	4.0709	2.1449	6.0142	1.0896	5.2294	5.4421	1.0906	1.0885
H8	2.1618	1.0923	3.0526	2.7926	2.7926	3.4781	3.4781		1.7642	1.7642	2.5789	2.5789	3.7586	3.7586	4.3329	4.3329	4.0716	3.1164	4.0716	3.1164
H9	2.1782	1.0887	2.4926	2.7851	3.4868	2.7631	4.0792	1.7642		1.7536	3.1209	3.7708	3.7946	4.2996	3.7823	5.1237	2.9914	2.2352	4.2285	3.8347
H10	2.1782	1.0887	2.4926	3.4868	2.7851	4.0792	2.7631	1.7642	1.7536		3.7708	3.1209	4.2996	3.7946	5.1237	3.7823	4.2285	3.8347	2.9914	2.2352
H11	2.1495	2.7662	3.0404	1.0948	2.7585	2.1561	4.2150	2.5789	3.1209	3.7708		2.5544	1.7507	3.0033	2.5195	4.8733	3.0659	2.4980	4.7340	4.5147
H12	2.1495	2.7662	3.0404	2.7585	1.0948	4.2150	2.1561	2.5789	3.7708	3.1209	2.5544		3.0033	1.7507	4.8733	2.5195	4.7340	4.5147	3.0659	2.4980
H13	2.1443	3.4622	2.4786	1.0934	2.6544	2.1449	4.0709	3.7586	3.7946	4.2996	1.7507	3.0033		2.3312	2.4432	4.6744	2.5304	3.0638	4.2751	4.7216
H14	2.1443	3.4622	2.4786	2.6544	1.0934	4.0709	2.1449	3.7586	4.2996	3.7946	3.0033	1.7507	2.3312		4.6744	2.4432	4.2751	4.7216	2.5304	3.0638
H15	3.5099	4.1026	3.7402	2.1671	4.6683	1.0896	6.0142	4.3329	3.7823	5.1237	2.5195	4.8733	2.4432	4.6744		6.8123	1.7617	1.7567	6.1483	6.3877
H16	3.5099	4.1026	3.7402	4.6683	2.1671	6.0142	1.0896	4.3329	5.1237	3.7823	4.8733	2.5195	4.6744	2.4432	6.8123		6.1483	6.3877	1.7617	1.7567
H17	2.8034	3.4183	2.5511	2.1665	4.1805	1.0906	5.2294	4.0716	2.9914	4.2285	3.0659	4.7340	2.5304	4.2751	1.7617	6.1483		1.7621	5.0935	5.5951
H18	2.9015	2.8458	3.2083	2.1803	4.3184	1.0885	5.4421	3.1164	2.2352	3.8347	2.4980	4.5147	3.0638	4.7216	1.7567	6.3877	1.7621		5.5951	5.5365
H19	2.8034	3.4183	2.5511	4.1805	2.1665	5.2294	1.0906	4.0716	4.2285	2.9914	4.7340	3.0659	4.2751	2.5304	6.1483	1.7617	5.0935	5.5951		1.7621
H20	2.9015	2.8458	3.2083	4.3184	2.1803	5.4421	1.0885	3.1164	3.8347	2.2352	4.5147	2.4980	4.7216	3.0638	6.3877	1.7567	5.5951	5.5365	1.7621

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	110.136	C1	C2	H9	111.658
C1	C2	H10	111.658	C1	C4	C6	114.751
C1	C4	H11	108.671	C1	C4	H13	108.343
C1	C5	C7	114.751	C1	C5	H12	108.671
C1	C5	H14	108.343	C2	C1	H3	108.128
C2	C1	C4	111.701	C2	C1	C5	111.701
H3	C1	C4	107.580	H3	C1	C5	107.580
C4	C1	C5	109.959	C4	C6	H15	110.808
C4	C6	H17	110.695	C4	C6	H18	111.932
C5	C7	H16	110.808	C5	C7	H19	110.695
C5	C7	H20	111.932	C6	C4	H11	109.631
C6	C4	H13	108.833	C7	C5	H12	109.631
C7	C5	H14	108.833	H8	C2	H9	107.970
H8	C2	H10	107.970	H9	C2	H10	107.285
H11	C4	H13	106.271	H12	C5	H14	106.271
H15	C6	H17	107.808	H15	C6	H18	107.514
H16	C7	H19	107.808	H16	C7	H20	107.514
H17	C6	H18	107.916	H19	C7	H20	107.916

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

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