CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-237.042442
Energy at 298.15K	-237.057509
Nuclear repulsion energy	256.616634

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3002	74.26
2	A'	3145	2993	61.37
3	A'	3142	2990	25.98
4	A'	3094	2944	48.58
5	A'	3068	2920	13.01
6	A'	3063	2915	22.15
7	A'	3051	2903	67.46
8	A'	3025	2878	10.68
9	A'	1535	1460	5.09
10	A'	1523	1449	11.30
11	A'	1511	1438	12.50
12	A'	1503	1430	1.09
13	A'	1431	1361	2.14
14	A'	1428	1359	7.93
15	A'	1392	1324	1.06
16	A'	1376	1309	0.04
17	A'	1315	1251	0.95
18	A'	1208	1150	0.12
19	A'	1193	1135	0.87
20	A'	1089	1037	0.05
21	A'	989	941	2.53
22	A'	967	920	2.48
23	A'	830	789	1.16
24	A'	778	740	5.12
25	A'	440	418	0.20
26	A'	391	372	0.14
27	A'	239	227	0.01
28	A'	200	191	0.00
29	A'	82	78	0.00
30	A"	3159	3006	14.50
31	A"	3151	2998	25.37
32	A"	3145	2992	14.77
33	A"	3087	2937	0.01
34	A"	3067	2919	42.10
35	A"	3044	2897	0.50
36	A"	1523	1449	5.20
37	A"	1515	1442	0.01
38	A"	1513	1440	1.63
39	A"	1492	1419	0.08
40	A"	1426	1357	4.12
41	A"	1404	1336	0.00
42	A"	1319	1255	0.57
43	A"	1284	1222	2.67
44	A"	1187	1130	5.72
45	A"	1066	1015	3.30
46	A"	1051	1000	0.23
47	A"	1000	951	7.63
48	A"	904	860	0.01
49	A"	773	736	0.28
50	A"	457	435	0.32
51	A"	323	307	0.01
52	A"	275	262	0.04
53	A"	213	202	0.05
54	A"	81	77	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41809.1 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 39781.4 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 mPW1PW91/6-31G**

A	B	C
0.22013	0.06187	0.05325

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.206	0.000
C2	-1.527	0.149	0.000
H3	0.300	1.266	0.000
C4	0.595	-0.442	1.257
C5	0.595	-0.442	-1.257
C6	0.228	0.241	2.570
C7	0.228	0.241	-2.570
H8	-1.873	-0.891	0.000
H9	-1.951	0.641	0.879
H10	-1.951	0.641	-0.879
H11	0.287	-1.495	1.292
H12	0.287	-1.495	-1.292
H13	1.687	-0.451	1.157
H14	1.687	-0.451	-1.157
H15	0.748	-0.224	3.411
H16	0.748	-0.224	-3.411
H17	0.505	1.300	2.554
H18	-0.843	0.182	2.779
H19	0.505	1.300	-2.554
H20	-0.843	0.182	-2.779

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		1.5281	1.1007	1.5343	1.5343	2.5802	2.5802	2.1711	2.1833	2.1833	2.1559	2.1559	2.1489	2.1489	3.5188	3.5188	2.8239	2.9046	2.8239	2.9046
C2	1.5281		2.1411	2.5361	2.5361	3.1132	3.1132	1.0959	1.0925	1.0925	2.7683	2.7683	3.4684	3.4684	4.1174	4.1174	3.4607	2.8624	3.4607	2.8624
H3	1.1007	2.1411		2.1405	2.1405	2.7676	2.7676	3.0615	2.4957	2.4957	3.0483	3.0483	2.4920	2.4920	3.7491	3.7491	2.5627	3.1947	2.5627	3.1947
C4	1.5343	2.5361	2.1405		2.5137	1.5250	3.9045	2.8061	2.7922	3.4949	1.0981	2.7753	1.0967	2.6494	2.1708	4.6757	2.1737	2.1855	4.1912	4.3300
C5	1.5343	2.5361	2.1405	2.5137		3.9045	1.5250	2.8061	3.4949	2.7922	2.7753	1.0981	2.6494	1.0967	4.6757	2.1708	4.1912	4.3300	2.1737	2.1855
C6	2.5802	3.1132	2.7676	1.5250	3.9045		5.1399	3.5071	2.7867	4.0987	2.1565	4.2349	2.1461	4.0619	1.0932	6.0218	1.0946	1.0929	5.2398	5.4558
C7	2.5802	3.1132	2.7676	3.9045	1.5250	5.1399		3.5071	4.0987	2.7867	4.2349	2.1565	4.0619	2.1461	6.0218	1.0932	5.2398	5.4558	1.0946	1.0929
H8	2.1711	1.0959	3.0615	2.8061	2.8061	3.5071	3.5071		1.7674	1.7674	2.5888	2.5888	3.7695	3.7695	4.3538	4.3538	4.1204	3.1522	4.1204	3.1522
H9	2.1833	1.0925	2.4957	2.7922	3.4949	2.7867	4.0987	1.7674		1.7575	3.1210	3.7792	3.8085	4.3095	3.8010	5.1417	3.0449	2.2470	4.2720	3.8495
H10	2.1833	1.0925	2.4957	3.4949	2.7922	4.0987	2.7867	1.7674	1.7575		3.7792	3.1210	4.3095	3.8085	5.1417	3.8010	4.2720	3.8495	3.0449	2.2470
H11	2.1559	2.7683	3.0483	1.0981	2.7753	2.1565	4.2349	2.5888	3.1210	3.7792		2.5845	1.7519	3.0083	2.5139	4.8941	3.0744	2.5104	4.7598	4.5463
H12	2.1559	2.7683	3.0483	2.7753	1.0981	4.2349	2.1565	2.5888	3.7792	3.1210	2.5845		3.0083	1.7519	4.8941	2.5139	4.7598	4.5463	3.0744	2.5104
H13	2.1489	3.4684	2.4920	1.0967	2.6494	2.1461	4.0619	3.7695	3.8085	4.3095	1.7519	3.0083		2.3140	2.4524	4.6692	2.5331	3.0719	4.2706	4.7222
H14	2.1489	3.4684	2.4920	2.6494	1.0967	4.0619	2.1461	3.7695	4.3095	3.8085	3.0083	1.7519	2.3140		4.6692	2.4524	4.2706	4.7222	2.5331	3.0719
H15	3.5188	4.1174	3.7491	2.1708	4.6757	1.0932	6.0218	4.3538	3.8010	5.1417	2.5139	4.8941	2.4524	4.6692		6.8225	1.7650	1.7601	6.1618	6.4049
H16	3.5188	4.1174	3.7491	4.6757	2.1708	6.0218	1.0932	4.3538	5.1417	3.8010	4.8941	2.5139	4.6692	2.4524	6.8225		6.1618	6.4049	1.7650	1.7601
H17	2.8239	3.4607	2.5627	2.1737	4.1912	1.0946	5.2398	4.1204	3.0449	4.2720	3.0744	4.7598	2.5331	4.2706	1.7650	6.1618		1.7656	5.1086	5.6138
H18	2.9046	2.8624	3.1947	2.1855	4.3300	1.0929	5.4558	3.1522	2.2470	3.8495	2.5104	4.5463	3.0719	4.7222	1.7601	6.4049	1.7656		5.6138	5.5587
H19	2.8239	3.4607	2.5627	4.1912	2.1737	5.2398	1.0946	4.1204	4.2720	3.0449	4.7598	3.0744	4.2706	2.5331	6.1618	1.7650	5.1086	5.6138		1.7656
H20	2.9046	2.8624	3.1947	4.3300	2.1855	5.4558	1.0929	3.1522	3.8495	2.2470	4.5463	2.5104	4.7222	3.0719	6.4049	1.7601	5.6138	5.5587	1.7656

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	110.581	C1	C2	H9	111.760
C1	C2	H10	111.760	C1	C4	C6	115.008
C1	C4	H11	108.841	C1	C4	H13	108.372
C1	C5	C7	115.008	C1	C5	H12	108.841
C1	C5	H14	108.372	C2	C1	H3	107.969
C2	C1	C4	111.815	C2	C1	C5	111.815
H3	C1	C4	107.513	H3	C1	C5	107.513
C4	C1	C5	110.004	C4	C6	H15	110.946
C4	C6	H17	111.090	C4	C6	H18	112.143
C5	C7	H16	110.946	C5	C7	H19	111.090
C5	C7	H20	112.143	C6	C4	H11	109.521
C6	C4	H13	108.791	C7	C5	H12	109.521
C7	C5	H14	108.791	H8	C2	H9	107.724
H8	C2	H10	107.724	H9	C2	H10	107.087
H11	C4	H13	105.916	H12	C5	H14	105.916
H15	C6	H17	107.562	H15	C6	H18	107.247
H16	C7	H19	107.562	H16	C7	H20	107.247
H17	C6	H18	107.636	H19	C7	H20	107.636

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.102
2	C	-0.387
3	H	0.114
4	C	-0.231
5	C	-0.231
6	C	-0.400
7	C	-0.400
8	H	0.124
9	H	0.129
10	H	0.129
11	H	0.119
12	H	0.119
13	H	0.120
14	H	0.120
15	H	0.129
16	H	0.129
17	H	0.128
18	H	0.131
19	H	0.128
20	H	0.131

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

	x	y	z	Total
	0.059	0.002	0.000	0.059
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.084	0.171	0.000
y	0.171	-40.966	0.000
z	0.000	0.000	-41.479

Traceless
	x	y	z
x	0.138	0.171	0.000
y	0.171	0.316	0.000
z	0.000	0.000	-0.454

Polar
3z²-r²	-0.909
x²-y²	-0.118
xy	0.171
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	237.312
(<r²>)^1/2	15.405

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

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

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