CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.389392
Energy at 298.15K	-235.404859
Nuclear repulsion energy	256.185235

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 HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	2952	122.05
2	A'	3229	2941	106.33
3	A'	3222	2934	71.63
4	A'	3191	2906	54.13
5	A'	3165	2882	7.43
6	A'	3160	2877	46.38
7	A'	3152	2870	72.07
8	A'	3126	2846	9.68
9	A'	1617	1472	3.79
10	A'	1608	1464	9.99
11	A'	1592	1450	7.60
12	A'	1590	1448	4.25
13	A'	1529	1393	4.37
14	A'	1523	1387	3.63
15	A'	1488	1355	0.63
16	A'	1475	1343	0.06
17	A'	1403	1277	1.30
18	A'	1291	1176	0.09
19	A'	1261	1148	0.60
20	A'	1135	1033	0.07
21	A'	1042	948	1.24
22	A'	1021	929	1.27
23	A'	874	796	0.69
24	A'	815	742	1.94
25	A'	467	425	0.15
26	A'	413	376	0.06
27	A'	248	226	0.03
28	A'	214	195	0.00
29	A'	90	82	0.00
30	A"	3251	2961	33.52
31	A"	3232	2943	22.26
32	A"	3221	2933	38.40
33	A"	3177	2893	1.26
34	A"	3161	2878	50.69
35	A"	3143	2862	4.30
36	A"	1605	1462	1.48
37	A"	1599	1456	3.08
38	A"	1595	1452	0.58
39	A"	1582	1441	0.09
40	A"	1523	1387	1.64
41	A"	1507	1373	0.39
42	A"	1412	1286	1.20
43	A"	1372	1249	2.38
44	A"	1262	1150	5.36
45	A"	1131	1030	0.62
46	A"	1100	1002	0.34
47	A"	1059	964	3.90
48	A"	943	859	0.01
49	A"	818	745	0.09
50	A"	488	444	0.03
51	A"	345	314	0.04
52	A"	290	264	0.00
53	A"	221	201	0.03
54	A"	79	72	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43648.0 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 39745.9 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 HF/aug-cc-pVDZ

A	B	C
0.21931	0.06149	0.05287

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.209	0.000
C2	-1.533	0.181	0.000
H3	0.316	1.259	0.000
C4	0.588	-0.451	1.258
C5	0.588	-0.451	-1.258
C6	0.235	0.232	2.581
C7	0.235	0.232	-2.581
H8	-1.900	-0.849	0.000
H9	-1.943	0.682	0.876
H10	-1.943	0.682	-0.876
H11	0.269	-1.497	1.295
H12	0.269	-1.497	-1.295
H13	1.675	-0.467	1.160
H14	1.675	-0.467	-1.160
H15	0.772	-0.237	3.406
H16	0.772	-0.237	-3.406
H17	0.511	1.288	2.564
H18	-0.829	0.168	2.808
H19	0.511	1.288	-2.564
H20	-0.829	0.168	-2.808

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		1.5329	1.0959	1.5375	1.5375	2.5919	2.5919	2.1747	2.1829	2.1829	2.1585	2.1585	2.1473	2.1473	3.5214	3.5214	2.8282	2.9285	2.8282	2.9285
C2	1.5329		2.1401	2.5450	2.5450	3.1287	3.1287	1.0930	1.0890	1.0890	2.7812	2.7812	3.4725	3.4725	4.1343	4.1343	3.4609	2.8952	3.4609	2.8952
H3	1.0959	2.1401		2.1397	2.1397	2.7791	2.7791	3.0581	2.4907	2.4907	3.0446	3.0446	2.4842	2.4842	3.7483	3.7483	2.5714	3.2231	2.5714	3.2231
C4	1.5375	2.5450	2.1397		2.5165	1.5297	3.9154	2.8159	2.7987	3.4984	1.0942	2.7773	1.0924	2.6521	2.1667	4.6732	2.1756	2.1890	4.1997	4.3504
C5	1.5375	2.5450	2.1397	2.5165		3.9154	1.5297	2.8159	3.4984	2.7987	2.7773	1.0942	2.6521	1.0924	4.6732	2.1667	4.1997	4.3504	2.1756	2.1890
C6	2.5919	3.1287	2.7791	1.5297	3.9154		5.1623	3.5194	2.8026	4.1102	2.1547	4.2439	2.1405	4.0697	1.0909	6.0299	1.0922	1.0897	5.2596	5.4938
C7	2.5919	3.1287	2.7791	3.9154	1.5297	5.1623		3.5194	4.1102	2.8026	4.2439	2.1547	4.0697	2.1405	6.0299	1.0909	5.2596	5.4938	1.0922	1.0897
H8	2.1747	1.0930	3.0581	2.8159	2.8159	3.5194	3.5194		1.7637	1.7637	2.6075	2.6075	3.7783	3.7783	4.3725	4.3725	4.1175	3.1728	4.1175	3.1728
H9	2.1829	1.0890	2.4907	2.7987	3.4984	2.8026	4.1102	1.7637		1.7510	3.1326	3.7878	3.8071	4.3079	3.8241	5.1530	3.0402	2.2894	4.2686	3.8828
H10	2.1829	1.0890	2.4907	3.4984	2.7987	4.1102	2.8026	1.7637	1.7510		3.7878	3.1326	4.3079	3.8071	5.1530	3.8241	4.2686	3.8828	3.0402	2.2894
H11	2.1585	2.7812	3.0446	1.0942	2.7773	2.1547	4.2439	2.6075	3.1326	3.7878		2.5895	1.7485	3.0111	2.5097	4.8929	3.0699	2.5031	4.7647	4.5618
H12	2.1585	2.7812	3.0446	2.7773	1.0942	4.2439	2.1547	2.6075	3.7878	3.1326	2.5895		3.0111	1.7485	4.8929	2.5097	4.7647	4.5618	3.0699	2.5031
H13	2.1473	3.4725	2.4842	1.0924	2.6521	2.1405	4.0697	3.7783	3.8071	4.3079	1.7485	3.0111		2.3208	2.4317	4.6609	2.5307	3.0644	4.2784	4.7356
H14	2.1473	3.4725	2.4842	2.6521	1.0924	4.0697	2.1405	3.7783	4.3079	3.8071	3.0111	1.7485	2.3208		4.6609	2.4317	4.2784	4.7356	2.5307	3.0644
H15	3.5214	4.1343	3.7483	2.1667	4.6732	1.0909	6.0299	4.3725	3.8241	5.1530	2.5097	4.8929	2.4317	4.6609		6.8129	1.7622	1.7567	6.1676	6.4306
H16	3.5214	4.1343	3.7483	4.6732	2.1667	6.0299	1.0909	4.3725	5.1530	3.8241	4.8929	2.5097	4.6609	2.4317	6.8129		6.1676	6.4306	1.7622	1.7567
H17	2.8282	3.4609	2.5714	2.1756	4.1997	1.0922	5.2596	4.1175	3.0402	4.2686	3.0699	4.7647	2.5307	4.2784	1.7622	6.1676		1.7641	5.1276	5.6491
H18	2.9285	2.8952	3.2231	2.1890	4.3504	1.0897	5.4938	3.1728	2.2894	3.8828	2.5031	4.5618	3.0644	4.7356	1.7567	6.4306	1.7641		5.6491	5.6167
H19	2.8282	3.4609	2.5714	4.1997	2.1756	5.2596	1.0922	4.1175	4.2686	3.0402	4.7647	3.0699	4.2784	2.5307	6.1676	1.7622	5.1276	5.6491		1.7641
H20	2.9285	2.8952	3.2231	4.3504	2.1890	5.4938	1.0897	3.1728	3.8828	2.2894	4.5618	2.5031	4.7356	3.0644	6.4306	1.7567	5.6491	5.6167	1.7641

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	110.701	C1	C2	H9	111.605
C1	C2	H10	111.605	C1	C4	C6	115.352
C1	C4	H11	109.045	C1	C4	H13	108.281
C1	C5	C7	115.352	C1	C5	H12	109.045
C1	C5	H14	108.281	C2	C1	H3	107.842
C2	C1	C4	111.967	C2	C1	C5	111.967
H3	C1	C4	107.499	H3	C1	C5	107.499
C4	C1	C5	109.844	C4	C6	H15	110.420
C4	C6	H17	111.057	C4	C6	H18	112.288
C5	C7	H16	110.420	C5	C7	H19	111.057
C5	C7	H20	112.288	C6	C4	H11	109.290
C6	C4	H13	108.287	C7	C5	H12	109.290
C7	C5	H14	108.287	H8	C2	H9	107.858
H8	C2	H10	107.858	H9	C2	H10	107.022
H11	C4	H13	106.194	H12	C5	H14	106.194
H15	C6	H17	107.638	H15	C6	H18	107.339
H16	C7	H19	107.638	H16	C7	H20	107.339
H17	C6	H18	107.904	H19	C7	H20	107.904

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-1.086
2	C	0.732
3	H	-0.323
4	C	0.613
5	C	0.613
6	C	0.487
7	C	0.487
8	H	-0.066
9	H	-0.115
10	H	-0.115
11	H	-0.157
12	H	-0.157
13	H	-0.198
14	H	-0.198
15	H	-0.077
16	H	-0.077
17	H	-0.081
18	H	-0.100
19	H	-0.081
20	H	-0.100

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

	x	y	z	Total
	0.094	0.002	0.000	0.094
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.306	0.316	0.000
y	0.316	-42.078	0.000
z	0.000	0.000	-43.235

Traceless
	x	y	z
x	0.351	0.316	0.000
y	0.316	0.692	0.000
z	0.000	0.000	-1.043

Polar
3z²-r²	-2.085
x²-y²	-0.227
xy	0.316
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>	239.406
(<r²>)^1/2	15.473

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

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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