CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-236.934341
Energy at 298.15K	-236.949217
Nuclear repulsion energy	250.451425

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3028	3012	47.59
2	A	3019	3003	49.85
3	A	3017	3001	55.12
4	A	3015	2999	84.23
5	A	3012	2996	62.23
6	A	3007	2991	5.06
7	A	2979	2964	35.57
8	A	2954	2938	16.65
9	A	2952	2937	37.34
10	A	2952	2936	44.70
11	A	2947	2931	44.70
12	A	2939	2923	45.93
13	A	2921	2905	26.88
14	A	2912	2897	8.36
15	A	1480	1472	15.08
16	A	1475	1467	2.65
17	A	1472	1464	3.83
18	A	1468	1460	10.70
19	A	1463	1456	1.61
20	A	1461	1453	1.55
21	A	1458	1450	0.31
22	A	1446	1438	0.20
23	A	1386	1379	3.89
24	A	1379	1372	1.75
25	A	1364	1357	4.85
26	A	1351	1344	2.27
27	A	1328	1321	4.00
28	A	1317	1310	1.27
29	A	1294	1287	0.94
30	A	1267	1261	2.56
31	A	1236	1229	2.16
32	A	1167	1161	0.14
33	A	1154	1148	3.53
34	A	1127	1121	2.27
35	A	1041	1036	0.63
36	A	1009	1004	0.17
37	A	997	992	0.25
38	A	937	932	0.75
39	A	928	923	1.36
40	A	905	900	1.42
41	A	869	864	0.59
42	A	843	839	0.67
43	A	787	783	0.38
44	A	728	724	2.21
45	A	436	434	0.05
46	A	430	428	0.08
47	A	371	369	0.19
48	A	310	309	0.00
49	A	251	249	0.00
50	A	242	241	0.00
51	A	221	220	0.01
52	A	176	175	0.00
53	A	112	112	0.02
54	A	77	77	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40207.6 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 39994.5 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 BLYP/6-31+G**

A	B	C
0.21618	0.05532	0.04763

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.874	-0.211	0.154
H2	3.714	0.405	-0.208
H3	2.935	-0.244	1.256
H4	3.027	-1.239	-0.218
C5	-1.473	1.391	0.197
H6	-0.756	2.167	-0.114
H7	-2.467	1.692	-0.175
H8	-1.516	1.395	1.301
C9	1.515	0.357	-0.314
H10	1.419	1.399	0.041
H11	1.500	0.405	-1.419
C12	0.309	-0.481	0.173
H13	0.299	-0.498	1.281
C14	-1.085	-0.013	-0.333
H15	-1.035	0.046	-1.439
C16	-2.175	-1.051	0.032
H17	-1.935	-2.047	-0.379
H18	-2.271	-1.155	1.127
H19	-3.162	-0.753	-0.362
H20	0.461	-1.530	-0.147

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	H13	C14	H15	C16	H17	H18	H19	H20
C1		1.1028	1.1038	1.1038	4.6333	4.3474	5.6798	4.8128	1.5456	2.1726	2.1779	2.5796	2.8251	3.9941	4.2290	5.1203	5.1756	5.3204	6.0819	2.7660
H2	1.1028		1.7811	1.7814	5.2956	4.8050	6.3139	5.5323	2.2020	2.5130	2.5235	3.5392	3.8332	4.8189	4.9188	6.0714	6.1610	6.3271	6.9741	3.7850
H3	1.1038	1.7811		1.7804	4.8194	4.6162	5.9143	4.7429	2.2003	2.5439	3.1042	2.8505	2.6477	4.3288	4.8068	5.3163	5.4443	5.2861	6.3279	3.1204
H4	1.1038	1.7814	1.7804		5.2291	5.0911	6.2275	5.4665	2.2009	3.0999	2.5454	2.8494	3.1996	4.2930	4.4320	5.2120	5.0308	5.4669	6.2098	2.5835
C5	4.6333	5.2956	4.8194	5.2291		1.1018	1.1032	1.1051	3.2029	2.8968	3.5246	2.5845	2.8086	1.5499	2.1631	2.5468	3.5166	2.8254	2.7855	3.5200
H6	4.3474	4.8050	4.6162	5.0911	1.1018		1.7776	1.7826	2.9102	2.3117	3.1452	2.8679	3.1881	2.2151	2.5164	3.5206	4.3841	3.8563	3.7915	3.8917
H7	5.6798	6.3139	5.9143	6.2275	1.1032	1.7776		1.7814	4.2023	3.9037	4.3522	3.5423	3.8174	2.2001	2.5218	2.7665	3.7821	3.1366	2.5482	4.3537
H8	4.8128	5.5323	4.7429	5.4665	1.1051	1.7826	1.7814		3.5873	3.1939	4.1800	2.8493	2.6228	2.1995	3.0920	2.8339	3.8529	2.6647	3.1761	3.8153
C9	1.5456	2.2020	2.2003	2.2009	3.2029	2.9102	4.2023	3.5873		1.1044	1.1066	1.5475	2.1802	2.6264	2.8045	3.9651	4.2061	4.3237	4.8068	2.1676
H10	2.1726	2.5130	2.5439	3.0999	2.8968	2.3117	3.9037	3.1939	1.1044		1.7681	2.1872	2.5280	2.8991	3.1694	4.3503	4.8275	4.6170	5.0771	3.0868
H11	2.1779	2.5235	3.1042	2.5454	3.5246	3.1452	4.3522	4.1800	1.1066	1.7681		2.1770	3.0902	2.8349	2.5602	4.2112	4.3473	4.8100	4.9182	2.5381
C12	2.5796	3.5392	2.8505	2.8494	2.5845	2.8679	3.5423	2.8493	1.5475	2.1872	2.1770		1.1083	1.5551	2.1636	2.5525	2.7917	2.8316	3.5218	1.1069
H13	2.8251	3.8332	2.6477	3.1996	2.8086	3.1881	3.8174	2.6228	2.1802	2.5280	3.0902	1.1083		2.1816	3.0784	2.8269	3.1855	2.6570	3.8397	1.7686
C14	3.9941	4.8189	4.3288	4.2930	1.5499	2.2151	2.2001	2.1995	2.6264	2.8991	2.8349	1.5551	2.1816		1.1086	1.5494	2.2055	2.2008	2.2046	2.1743
H15	4.2290	4.9188	4.8068	4.4320	2.1631	2.5164	2.5218	3.0920	2.8045	3.1694	2.5602	2.1636	3.0784	1.1086		2.1605	2.5132	3.0912	2.5142	2.5280
C16	5.1203	6.0714	5.3163	5.2120	2.5468	3.5206	2.7665	2.8339	3.9651	4.3503	4.2112	2.5525	2.8269	1.5494	2.1605		1.1033	1.1047	1.1032	2.6855
H17	5.1756	6.1610	5.4443	5.0308	3.5166	4.3841	3.7821	3.8529	4.2061	4.8275	4.3473	2.7917	3.1855	2.2055	2.5132	1.1033		1.7823	1.7831	2.4629
H18	5.3204	6.3271	5.2861	5.4669	2.8254	3.8563	3.1366	2.6647	4.3237	4.6170	4.8100	2.8316	2.6570	2.2008	3.0912	1.1047	1.7823		1.7815	3.0377
H19	6.0819	6.9741	6.3279	6.2098	2.7855	3.7915	2.5482	3.1761	4.8068	5.0771	4.9182	3.5218	3.8397	2.2046	2.5142	1.1032	1.7831	1.7815		3.7116
H20	2.7660	3.7850	3.1204	2.5835	3.5200	3.8917	4.3537	3.8153	2.1676	3.0868	2.5381	1.1069	1.7686	2.1743	2.5280	2.6855	2.4629	3.0377	3.7116

picture of Pentane, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	H10	109.001	C1	C9	H11	109.288
C1	C9	C12	113.025	H2	C1	H3	107.641
H2	C1	H4	107.665	H2	C1	C9	111.394
H3	C1	H4	107.503	H3	C1	C9	111.199
H4	C1	C9	111.248	C5	C14	C12	112.691
C5	C14	H15	107.753	C5	C14	C16	110.518
H6	C5	H7	107.447	H6	C5	H8	107.750
H6	C5	C14	112.206	H7	C5	H8	107.548
H7	C5	C14	110.929	H8	C5	C14	110.763
C9	C12	H13	109.240	C9	C12	C14	115.676
C9	C12	H20	108.353	H10	C9	H11	106.200
H10	C9	C12	110.008	H11	C9	C12	109.090
C12	C14	H15	107.453	C12	C14	C16	110.615
H13	C12	C14	108.833	H13	C12	H20	105.950
C14	C12	H20	108.352	C14	C16	H17	111.383
C14	C16	H18	110.920	C14	C16	H19	111.317
H15	C14	C16	107.589	H17	C16	H18	107.645
H17	C16	H19	107.822	H18	C16	H19	107.576

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.688
2	H	0.141
3	H	0.144
4	H	0.143
5	C	-0.595
6	H	0.137
7	H	0.138
8	H	0.141
9	C	-0.010
10	H	0.132
11	H	0.132
12	C	-0.469
13	H	0.127
14	C	0.479
15	H	0.115
16	C	-0.610
17	H	0.139
18	H	0.142
19	H	0.139
20	H	0.123

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

	x	y	z	Total
	0.025	0.051	-0.134	0.145
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.814	0.087	0.068
y	0.087	-43.429	0.256
z	0.068	0.256	-42.693

Traceless
	x	y	z
x	-0.753	0.087	0.068
y	0.087	-0.175	0.256
z	0.068	0.256	0.928

Polar
3z²-r²	1.856
x²-y²	-0.385
xy	0.087
xz	0.068
yz	0.256

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>	259.743
(<r²>)^1/2	16.117

All results from a given calculation for C₆H₁₄ (Pentane, 2-methyl-)

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

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, 2-methyl-)

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

States and conformations

All results from a given calculation for C₆H₁₄ (Pentane, 2-methyl-)