CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

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

	hartrees
Energy at 0K	-197.489798
Energy at 298.15K	-197.502491
Nuclear repulsion energy	183.602069

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3051	3016	45.69
2	A₁	2971	2937	35.10
3	A₁	2962	2928	88.43
4	A₁	2943	2910	7.48
5	A₁	1466	1450	10.88
6	A₁	1452	1435	0.16
7	A₁	1440	1423	0.00
8	A₁	1367	1351	4.12
9	A₁	1318	1303	0.07
10	A₁	1128	1115	1.05
11	A₁	1033	1021	0.93
12	A₁	852	842	1.27
13	A₁	390	385	0.00
14	A₁	172	170	0.00
15	A₂	3044	3010	0.00
16	A₂	2992	2958	0.00
17	A₂	1455	1438	0.00
18	A₂	1289	1274	0.00
19	A₂	1225	1211	0.00
20	A₂	964	953	0.00
21	A₂	745	737	0.00
22	A₂	243	240	0.00
23	A₂	113	112	0.00
24	B₁	3045	3010	106.54
25	B₁	3007	2973	54.35
26	B₁	2973	2939	0.44
27	B₁	1454	1437	19.61
28	B₁	1284	1269	0.94
29	B₁	1165	1152	0.09
30	B₁	842	833	1.58
31	B₁	715	707	4.42
32	B₁	235	233	0.00
33	B₁	116	114	0.00
34	B₂	3051	3016	30.95
35	B₂	2970	2936	53.35
36	B₂	2955	2922	0.00
37	B₂	1460	1443	2.92
38	B₂	1442	1426	1.18
39	B₂	1364	1348	2.20
40	B₂	1352	1336	2.80
41	B₂	1243	1229	2.14
42	B₂	1059	1047	0.97
43	B₂	1013	1001	1.83
44	B₂	910	900	3.56
45	B₂	384	380	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34325.7 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 33934.3 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/6-31+G**

A	B	C
0.56300	0.06387	0.06064

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

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

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.315
C2	0.000	1.287	-0.524
C3	0.000	-1.287	-0.524
C4	0.000	2.565	0.325
C5	0.000	-2.565	0.325
H6	0.885	0.000	0.982
H7	-0.885	0.000	0.982
H8	0.884	1.286	-1.190
H9	-0.884	1.286	-1.190
H10	-0.884	-1.286	-1.190
H11	0.884	-1.286	-1.190
H12	0.000	3.471	-0.304
H13	0.000	-3.471	-0.304
H14	-0.890	2.609	0.977
H15	0.890	2.609	0.977
H16	0.890	-2.609	0.977
H17	-0.890	-2.609	0.977

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5362	1.5362	2.5648	2.5648	1.1082	1.1082	2.1679	2.1679	2.1679	2.1679	3.5253	3.5253	2.8356	2.8356	2.8356	2.8356
C2	1.5362		2.5734	1.5348	3.9441	2.1698	2.1698	1.1069	1.1069	2.8003	2.8003	2.1949	4.7624	2.1901	2.1901	4.2693	4.2693
C3	1.5362	2.5734		3.9441	1.5348	2.1698	2.1698	2.8003	2.8003	1.1069	1.1069	4.7624	2.1949	4.2693	4.2693	2.1901	2.1901
C4	2.5648	1.5348	3.9441		5.1295	2.7914	2.7914	2.1716	2.1716	4.2313	4.2313	1.1030	6.0680	1.1041	1.1041	5.2905	5.2905
C5	2.5648	3.9441	1.5348	5.1295		2.7914	2.7914	4.2313	4.2313	2.1716	2.1716	6.0680	1.1030	5.2905	5.2905	1.1041	1.1041
H6	1.1082	2.1698	2.1698	2.7914	2.7914		1.7695	2.5244	3.0825	3.0825	2.5244	3.8055	3.8055	3.1560	2.6095	2.6095	3.1560
H7	1.1082	2.1698	2.1698	2.7914	2.7914	1.7695		3.0825	2.5244	2.5244	3.0825	3.8055	3.8055	2.6095	3.1560	3.1560	2.6095
H8	2.1679	1.1069	2.8003	2.1716	4.2313	2.5244	3.0825		1.7683	3.1205	2.5710	2.5183	4.9181	3.0982	2.5398	4.4574	4.7976
H9	2.1679	1.1069	2.8003	2.1716	4.2313	3.0825	2.5244	1.7683		2.5710	3.1205	2.5183	4.9181	2.5398	3.0982	4.7976	4.4574
H10	2.1679	2.8003	1.1069	4.2313	2.1716	3.0825	2.5244	3.1205	2.5710		1.7683	4.9181	2.5183	4.4574	4.7976	3.0982	2.5398
H11	2.1679	2.8003	1.1069	4.2313	2.1716	2.5244	3.0825	2.5710	3.1205	1.7683		4.9181	2.5183	4.7976	4.4574	2.5398	3.0982
H12	3.5253	2.1949	4.7624	1.1030	6.0680	3.8055	3.8055	2.5183	2.5183	4.9181	4.9181		6.9411	1.7818	1.7818	6.2769	6.2769
H13	3.5253	4.7624	2.1949	6.0680	1.1030	3.8055	3.8055	4.9181	4.9181	2.5183	2.5183	6.9411		6.2769	6.2769	1.7818	1.7818
H14	2.8356	2.1901	4.2693	1.1041	5.2905	3.1560	2.6095	3.0982	2.5398	4.4574	4.7976	1.7818	6.2769		1.7806	5.5143	5.2190
H15	2.8356	2.1901	4.2693	1.1041	5.2905	2.6095	3.1560	2.5398	3.0982	4.7976	4.4574	1.7818	6.2769	1.7806		5.2190	5.5143
H16	2.8356	4.2693	2.1901	5.2905	1.1041	2.6095	3.1560	4.4574	4.7976	3.0982	2.5398	6.2769	1.7818	5.5143	5.2190		1.7806
H17	2.8356	4.2693	2.1901	5.2905	1.1041	3.1560	2.6095	4.7976	4.4574	2.5398	3.0982	6.2769	1.7818	5.2190	5.5143	1.7806

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.266	C1	C2	H8	109.133
C1	C2	H9	109.133	C1	C3	C5	113.266
C1	C3	H10	109.133	C1	C3	H11	109.133
C2	C1	C3	113.777	C2	C1	H6	109.207
C2	C1	H7	109.207	C2	C4	H12	111.585
C2	C4	H14	111.130	C2	C4	H15	111.130
C3	C1	H6	109.207	C3	C1	H7	109.207
C3	C5	H13	111.585	C3	C5	H16	111.130
C3	C5	H17	111.130	C4	C2	H8	109.514
C4	C2	H9	109.514	C5	C3	H10	109.514
C5	C3	H11	109.514	H6	C1	H7	105.940
H8	C2	H9	106.022	H10	C3	H11	106.022
H12	C4	H14	107.664	H12	C4	H15	107.664
H13	C5	H16	107.664	H13	C5	H17	107.664
H14	C4	H15	107.477	H16	C5	H17	107.477

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.289
2	C	-0.149
3	C	-0.149
4	C	-0.694
5	C	-0.694
6	H	0.159
7	H	0.159
8	H	0.163
9	H	0.163
10	H	0.163
11	H	0.163
12	H	0.167
13	H	0.167
14	H	0.168
15	H	0.168
16	H	0.168
17	H	0.168

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

	x	y	z	Total
	0.000	0.000	-0.084	0.084
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.292	0.000	0.000
y	0.000	11.120	0.000
z	0.000	0.000	9.022

<r²> (average value of r²) Å²

<r²>	203.781
(<r²>)^1/2	14.275

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: PBEPBE/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 C5H12 (Pentane)

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

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)