CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-236.855185
Energy at 298.15K	-236.870128
Nuclear repulsion energy	252.676790

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3041	3018	110.89
2	A'	3030	3007	120.04
3	A'	3027	3004	5.98
4	A'	2975	2952	65.09
5	A'	2964	2941	11.60
6	A'	2959	2936	23.18
7	A'	2938	2915	79.87
8	A'	2903	2881	13.22
9	A'	1526	1515	4.30
10	A'	1515	1504	9.87
11	A'	1504	1493	10.17
12	A'	1499	1488	0.88
13	A'	1423	1413	1.97
14	A'	1410	1399	4.60
15	A'	1376	1365	1.46
16	A'	1353	1343	2.07
17	A'	1298	1288	0.97
18	A'	1194	1185	0.10
19	A'	1156	1147	1.11
20	A'	1032	1024	0.05
21	A'	967	960	1.74
22	A'	953	946	4.32
23	A'	821	815	2.68
24	A'	755	750	3.22
25	A'	431	427	0.24
26	A'	379	376	0.15
27	A'	230	228	0.03
28	A'	199	198	0.01
29	A'	84	83	0.00
30	A"	3046	3022	21.20
31	A"	3036	3012	25.43
32	A"	3028	3005	31.82
33	A"	2965	2943	17.28
34	A"	2961	2938	35.03
35	A"	2930	2908	0.70
36	A"	1516	1505	5.37
37	A"	1508	1497	0.17
38	A"	1504	1492	1.49
39	A"	1490	1478	0.00
40	A"	1420	1410	2.95
41	A"	1356	1346	1.06
42	A"	1309	1299	2.23
43	A"	1276	1266	2.64
44	A"	1164	1156	6.90
45	A"	1056	1048	2.61
46	A"	1015	1007	2.30
47	A"	985	977	6.52
48	A"	861	855	0.04
49	A"	781	775	0.25
50	A"	452	449	0.33
51	A"	314	312	0.04
52	A"	263	261	0.03
53	A"	203	201	0.06
54	A"	86	85	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40732.7 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 40423.1 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 BLYP/6-31G

A	B	C
0.21166	0.05984	0.05155

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.202	0.000
C2	-1.554	0.219	0.000
H3	0.356	1.255	0.000
C4	0.574	-0.485	1.281
C5	0.574	-0.485	-1.281
C6	0.260	0.246	2.611
C7	0.260	0.246	-2.611
H8	-1.953	-0.813	0.000
H9	-1.955	0.735	0.888
H10	-1.955	0.735	-0.888
H11	0.192	-1.525	1.331
H12	0.192	-1.525	-1.331
H13	1.673	-0.564	1.170
H14	1.673	-0.564	-1.170
H15	0.755	-0.254	3.461
H16	0.755	-0.254	-3.461
H17	0.619	1.291	2.582
H18	-0.822	0.269	2.825
H19	0.619	1.291	-2.582
H20	-0.822	0.269	-2.825

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		1.5543	1.1115	1.5624	1.5624	2.6239	2.6239	2.2010	2.2126	2.2126	2.1885	2.1885	2.1805	2.1805	3.5717	3.5717	2.8698	2.9427	2.8698	2.9427
C2	1.5543		2.1730	2.5813	2.5813	3.1791	3.1791	1.1063	1.1028	1.1028	2.8037	2.8037	3.5209	3.5209	4.1874	4.1874	3.5411	2.9183	3.5411	2.9183
H3	1.1115	2.1730		2.1713	2.1713	2.8003	2.8003	3.0996	2.5297	2.5297	3.0862	3.0862	2.5324	2.5324	3.7968	3.7968	2.5954	3.2154	2.5954	3.2154
C4	1.5624	2.5813	2.1713		2.5617	1.5498	3.9720	2.8517	2.8349	3.5479	1.1088	2.8372	1.1077	2.6873	2.1999	4.7510	2.2021	2.2137	4.2517	4.4014
C5	1.5624	2.5813	2.1713	2.5617		3.9720	1.5498	2.8517	3.5479	2.8349	2.8372	1.1088	2.6873	1.1077	4.7510	2.1999	4.2517	4.4014	2.2021	2.2137
C6	2.6239	3.1791	2.8003	1.5498	3.9720		5.2213	3.5826	2.8480	4.1697	2.1860	4.3220	2.1747	4.1168	1.1040	6.1124	1.1053	1.1033	5.3086	5.5420
C7	2.6239	3.1791	2.8003	3.9720	1.5498	5.2213		3.5826	4.1697	2.8480	4.3220	2.1860	4.1168	2.1747	6.1124	1.1040	5.3086	5.5420	1.1053	1.1033
H8	2.2010	1.1063	3.0996	2.8517	2.8517	3.5826	3.5826		1.7850	1.7850	2.6228	2.6228	3.8181	3.8181	4.4298	4.4298	4.2083	3.2293	4.2083	3.2293
H9	2.2126	1.1028	2.5297	2.8349	3.5479	2.8480	4.1697	1.7850		1.7764	3.1484	3.8265	3.8639	4.3689	3.8654	5.2190	3.1311	2.2913	4.3562	3.9097
H10	2.2126	1.1028	2.5297	3.5479	2.8349	4.1697	2.8480	1.7850	1.7764		3.8265	3.1484	4.3689	3.8639	5.2190	3.8654	4.3562	3.9097	3.1311	2.2913
H11	2.1885	2.8037	3.0862	1.1088	2.8372	2.1860	4.3220	2.6228	3.1484	3.8265		2.6624	1.7725	3.0614	2.5431	4.9897	3.1107	2.5449	4.8398	4.6387
H12	2.1885	2.8037	3.0862	2.8372	1.1088	4.3220	2.1860	2.6228	3.8265	3.1484	2.6624		3.0614	1.7725	4.9897	2.5431	4.8398	4.6387	3.1107	2.5449
H13	2.1805	3.5209	2.5324	1.1077	2.6873	2.1747	4.1168	3.8181	3.8639	4.3689	1.7725	3.0614		2.3402	2.4876	4.7315	2.5586	3.1077	4.3163	4.7832
H14	2.1805	3.5209	2.5324	2.6873	1.1077	4.1168	2.1747	3.8181	4.3689	3.8639	3.0614	1.7725	2.3402		4.7315	2.4876	4.3163	4.7832	2.5586	3.1077
H15	3.5717	4.1874	3.7968	2.1999	4.7510	1.1040	6.1124	4.4298	3.8654	5.2190	2.5431	4.9897	2.4876	4.7315		6.9222	1.7833	1.7793	6.2388	6.5017
H16	3.5717	4.1874	3.7968	4.7510	2.1999	6.1124	1.1040	4.4298	5.2190	3.8654	4.9897	2.5431	4.7315	2.4876	6.9222		6.2388	6.5017	1.7833	1.7793
H17	2.8698	3.5411	2.5954	2.2021	4.2517	1.1053	5.3086	4.2083	3.1311	4.3562	3.1107	4.8398	2.5586	4.3163	1.7833	6.2388		1.7838	5.1635	5.6879
H18	2.9427	2.9183	3.2154	2.2137	4.4014	1.1033	5.5420	3.2293	2.2913	3.9097	2.5449	4.6387	3.1077	4.7832	1.7793	6.5017	1.7838		5.6879	5.6493
H19	2.8698	3.5411	2.5954	4.2517	2.2021	5.3086	1.1053	4.2083	4.3562	3.1311	4.8398	3.1107	4.3163	2.5586	6.2388	1.7833	5.1635	5.6879		1.7838
H20	2.9427	2.9183	3.2154	4.4014	2.2137	5.5420	1.1033	3.2293	3.9097	2.2913	4.6387	2.5449	4.7832	3.1077	6.5017	1.7793	5.6879	5.6493	1.7838

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	110.503	C1	C2	H9	111.627
C1	C2	H10	111.627	C1	C4	C6	114.939
C1	C4	H11	108.847	C1	C4	H13	108.293
C1	C5	C7	114.939	C1	C5	H12	108.847
C1	C5	H14	108.293	C2	C1	H3	108.046
C2	C1	C4	111.832	C2	C1	C5	111.832
H3	C1	C4	107.389	H3	C1	C5	107.389
C4	C1	C5	110.127	C4	C6	H15	110.866
C4	C6	H17	110.969	C4	C6	H18	112.003
C5	C7	H16	110.866	C5	C7	H19	110.969
C5	C7	H20	112.003	C6	C4	H11	109.504
C6	C4	H13	108.697	C7	C5	H12	109.504
C7	C5	H14	108.697	H8	C2	H9	107.803
H8	C2	H10	107.803	H9	C2	H10	107.294
H11	C4	H13	106.199	H12	C5	H14	106.199
H15	C6	H17	107.646	H15	C6	H18	107.429
H16	C7	H19	107.646	H16	C7	H20	107.429
H17	C6	H18	107.735	H19	C7	H20	107.735

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.036
2	C	-0.375
3	H	0.090
4	C	-0.197
5	C	-0.197
6	C	-0.373
7	C	-0.373
8	H	0.112
9	H	0.118
10	H	0.118
11	H	0.102
12	H	0.102
13	H	0.102
14	H	0.102
15	H	0.114
16	H	0.114
17	H	0.116
18	H	0.122
19	H	0.116
20	H	0.122

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

	x	y	z	Total
	0.032	0.007	0.000	0.033
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.765	0.131	0.000
y	0.131	-41.741	0.000
z	0.000	0.000	-42.069

Traceless
	x	y	z
x	0.140	0.131	0.000
y	0.131	0.176	0.000
z	0.000	0.000	-0.316

Polar
3z²-r²	-0.632
x²-y²	-0.024
xy	0.131
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>	244.783
(<r²>)^1/2	15.646

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

using model chemistry: BLYP/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: BLYP/6-31G

States and conformations

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