CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-236.814406
Energy at 298.15K	-236.829201
HF Energy	-236.814406
Nuclear repulsion energy	255.560057

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3039	3002	70.48
2	A'	3031	2994	37.56
3	A'	3029	2992	46.74
4	A'	2979	2943	45.08
5	A'	2965	2929	17.19
6	A'	2960	2924	24.85
7	A'	2942	2907	63.54
8	A'	2905	2870	10.35
9	A'	1461	1444	6.40
10	A'	1454	1437	11.38
11	A'	1443	1426	13.70
12	A'	1434	1417	1.02
13	A'	1360	1344	4.10
14	A'	1356	1340	6.20
15	A'	1328	1312	0.74
16	A'	1317	1301	1.11
17	A'	1260	1245	1.19
18	A'	1157	1143	0.10
19	A'	1143	1129	0.61
20	A'	1046	1033	0.06
21	A'	947	936	2.90
22	A'	930	918	1.79
23	A'	798	788	0.92
24	A'	748	739	4.49
25	A'	426	421	0.21
26	A'	377	372	0.10
27	A'	210	208	0.01
28	A'	198	196	0.00
29	A'	78	77	0.00
30	A"	3045	3008	17.70
31	A"	3036	2999	27.11
32	A"	3030	2993	8.81
33	A"	2972	2936	0.84
34	A"	2964	2928	42.54
35	A"	2936	2900	0.21
36	A"	1453	1435	6.24
37	A"	1448	1430	0.03
38	A"	1446	1429	1.17
39	A"	1425	1407	0.03
40	A"	1356	1340	4.71
41	A"	1329	1313	0.27
42	A"	1268	1252	0.27
43	A"	1234	1219	1.81
44	A"	1137	1124	4.31
45	A"	1024	1012	2.71
46	A"	1010	998	0.41
47	A"	960	948	7.43
48	A"	864	853	0.06
49	A"	744	735	0.25
50	A"	438	433	0.26
51	A"	300	296	0.03
52	A"	256	253	0.01
53	A"	211	208	0.06
54	A"	82	81	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40142.5 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 39656.8 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 PBEPBE/Def2TZVPP

A	B	C
0.21687	0.06140	0.05291

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.094	-0.182	0.000
C2	1.290	-0.845	0.000
H3	-0.856	-0.983	0.000
C4	-0.319	0.671	1.261
C5	-0.319	0.671	-1.261
C6	-0.319	-0.109	2.580
C7	-0.319	-0.109	-2.580
H8	2.083	-0.081	0.000
H9	1.435	-1.480	0.884
H10	1.435	-1.480	-0.884
H11	0.452	1.458	1.300
H12	0.452	1.458	-1.300
H13	-1.284	1.193	1.158
H14	-1.284	1.193	-1.158
H15	-0.573	0.548	3.423
H16	-0.573	0.548	-3.423
H17	-1.060	-0.922	2.558
H18	0.660	-0.555	2.797
H19	-1.060	-0.922	-2.558
H20	0.660	-0.555	-2.797

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		1.5340	1.1053	1.5395	1.5395	2.5912	2.5912	2.1791	2.1912	2.1912	2.1629	2.1629	2.1566	2.1566	3.5327	3.5327	2.8330	2.9210	2.8330	2.9210
C2	1.5340		2.1504	2.5452	2.5452	3.1286	3.1286	1.1011	1.0979	1.0979	2.7736	2.7736	3.4814	3.4814	4.1386	4.1386	3.4746	2.8818	3.4746	2.8818
H3	1.1053	2.1504		2.1479	2.1479	2.7765	2.7765	3.0743	2.5054	2.5054	3.0591	3.0591	2.5020	2.5020	3.7603	3.7603	2.5671	3.2104	2.5671	3.2104
C4	1.5395	2.5452	2.1479		2.5227	1.5325	3.9201	2.8156	2.8009	3.5078	1.1030	2.7881	1.1018	2.6567	2.1798	4.6927	2.1837	2.1961	4.2043	4.3516
C5	1.5395	2.5452	2.1479	2.5227		3.9201	1.5325	2.8156	3.5078	2.8009	2.7881	1.1030	2.6567	1.1018	4.6927	2.1798	4.2043	4.3516	2.1837	2.1961
C6	2.5912	3.1286	2.7765	1.5325	3.9201		5.1606	3.5256	2.7988	4.1178	2.1662	4.2552	2.1562	4.0750	1.0986	6.0444	1.0998	1.0980	5.2549	5.4843
C7	2.5912	3.1286	2.7765	3.9201	1.5325	5.1606		3.5256	4.1178	2.7988	4.2552	2.1662	4.0750	2.1562	6.0444	1.0986	5.2549	5.4843	1.0998	1.0980
H8	2.1791	1.1011	3.0743	2.8156	2.8156	3.5256	3.5256		1.7770	1.7770	2.5916	2.5916	3.7818	3.7818	4.3781	4.3781	4.1390	3.1740	4.1390	3.1740
H9	2.1912	1.0979	2.5054	2.8009	3.5078	2.7988	4.1178	1.7770		1.7678	3.1254	3.7899	3.8227	4.3253	3.8200	5.1666	3.0560	2.2617	4.2877	3.8737
H10	2.1912	1.0979	2.5054	3.5078	2.8009	4.1178	2.7988	1.7770	1.7678		3.7899	3.1254	4.3253	3.8227	5.1666	3.8200	4.2877	3.8737	3.0560	2.2617
H11	2.1629	2.7736	3.0591	1.1030	2.7881	2.1662	4.2552	2.5916	3.1254	3.7899		2.5993	1.7620	3.0210	2.5273	4.9175	3.0881	2.5180	4.7787	4.5697
H12	2.1629	2.7736	3.0591	2.7881	1.1030	4.2552	2.1662	2.5916	3.7899	3.1254	2.5993		3.0210	1.7620	4.9175	2.5273	4.7787	4.5697	3.0881	2.5180
H13	2.1566	3.4814	2.5020	1.1018	2.6567	2.1562	4.0750	3.7818	3.8227	4.3253	1.7620	3.0210		2.3168	2.4594	4.6807	2.5466	3.0861	4.2824	4.7419
H14	2.1566	3.4814	2.5020	2.6567	1.1018	4.0750	2.1562	3.7818	4.3253	3.8227	3.0210	1.7620	2.3168		4.6807	2.4594	4.2824	4.7419	2.5466	3.0861
H15	3.5327	4.1386	3.7603	2.1798	4.6927	1.0986	6.0444	4.3781	3.8200	5.1666	2.5273	4.9175	2.4594	4.6807		6.8457	1.7739	1.7696	6.1784	6.4366
H16	3.5327	4.1386	3.7603	4.6927	2.1798	6.0444	1.0986	4.3781	5.1666	3.8200	4.9175	2.5273	4.6807	2.4594	6.8457		6.1784	6.4366	1.7739	1.7696
H17	2.8330	3.4746	2.5671	2.1837	4.2043	1.0998	5.2549	4.1390	3.0560	4.2877	3.0881	4.7787	2.5466	4.2824	1.7739	6.1784		1.7750	5.1166	5.6370
H18	2.9210	2.8818	3.2104	2.1961	4.3516	1.0980	5.4843	3.1740	2.2617	3.8737	2.5180	4.5697	3.0861	4.7419	1.7696	6.4366	1.7750		5.6370	5.5946
H19	2.8330	3.4746	2.5671	4.2043	2.1837	5.2549	1.0998	4.1390	4.2877	3.0560	4.7787	3.0881	4.2824	2.5466	6.1784	1.7739	5.1166	5.6370		1.7750
H20	2.9210	2.8818	3.2104	4.3516	2.1961	5.4843	1.0980	3.1740	3.8737	2.2617	4.5697	2.5180	4.7419	3.0861	6.4366	1.7696	5.6370	5.5946	1.7750

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	110.494	C1	C2	H9	111.650
C1	C2	H10	111.650	C1	C4	C6	115.021
C1	C4	H11	108.749	C1	C4	H13	108.335
C1	C5	C7	115.021	C1	C5	H12	108.749
C1	C5	H14	108.335	C2	C1	H3	108.023
C2	C1	C4	111.812	C2	C1	C5	111.812
H3	C1	C4	107.472	H3	C1	C5	107.472
C4	C1	C5	110.037	C4	C6	H15	110.807
C4	C6	H17	111.040	C4	C6	H18	112.145
C5	C7	H16	110.807	C5	C7	H19	111.040
C5	C7	H20	112.145	C6	C4	H11	109.476
C6	C4	H13	108.776	C7	C5	H12	109.476
C7	C5	H14	108.776	H8	C2	H9	107.813
H8	C2	H10	107.813	H9	C2	H10	107.233
H11	C4	H13	106.108	H12	C5	H14	106.108
H15	C6	H17	107.584	H15	C6	H18	107.332
H16	C7	H19	107.584	H16	C7	H20	107.332
H17	C6	H18	107.728	H19	C7	H20	107.728

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.098
2	C	-0.277
3	H	0.012
4	C	-0.085
5	C	-0.085
6	C	-0.265
7	C	-0.265
8	H	0.065
9	H	0.075
10	H	0.075
11	H	0.045
12	H	0.045
13	H	0.054
14	H	0.054
15	H	0.079
16	H	0.079
17	H	0.072
18	H	0.075
19	H	0.072
20	H	0.075

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

	x	y	z	Total
	-0.090	0.042	0.000	0.099
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.143	0.216	0.000
y	0.216	-42.457	0.000
z	0.000	0.000	-42.979

Traceless
	x	y	z
x	0.575	0.216	0.000
y	0.216	0.105	0.000
z	0.000	0.000	-0.679

Polar
3z²-r²	-1.359
x²-y²	0.313
xy	0.216
xz	0.000
yz	0.000

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

	x	y	z
x	10.786	-0.420	0.000
y	-0.420	10.751	0.000
z	0.000	0.000	13.447

<r²> (average value of r²) Å²

<r²>	239.864
(<r²>)^1/2	15.488

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

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

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