CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-34.443610
Energy at 298.15K	-34.456717
Nuclear repulsion energy	107.865146

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	2926	113.53
2	A₁	3178	2871	9.85
3	A₁	3170	2864	154.53
4	A₁	3158	2853	6.68
5	A₁	1643	1485	4.37
6	A₁	1627	1470	0.44
7	A₁	1619	1463	0.22
8	A₁	1551	1401	1.58
9	A₁	1488	1344	0.09
10	A₁	1250	1129	0.62
11	A₁	1104	997	0.52
12	A₁	932	842	0.30
13	A₁	417	377	0.00
14	A₁	189	171	0.01
15	A₂	3237	2924	0.00
16	A₂	3193	2884	0.00
17	A₂	1629	1472	0.00
18	A₂	1440	1301	0.00
19	A₂	1370	1238	0.00
20	A₂	1060	957	0.00
21	A₂	812	734	0.00
22	A₂	263	238	0.00
23	A₂	110	99	0.00
24	B₁	3242	2929	286.53
25	B₁	3211	2901	29.74
26	B₁	3179	2872	0.20
27	B₁	1628	1471	10.96
28	B₁	1432	1294	1.21
29	B₁	1309	1182	0.03
30	B₁	924	835	0.29
31	B₁	773	698	1.47
32	B₁	253	229	0.00
33	B₁	118	107	0.01
34	B₂	3238	2925	57.88
35	B₂	3172	2866	51.85
36	B₂	3163	2857	20.54
37	B₂	1637	1479	0.66
38	B₂	1619	1463	0.68
39	B₂	1554	1404	1.95
40	B₂	1539	1391	0.13
41	B₂	1397	1262	6.13
42	B₂	1141	1031	0.31
43	B₂	1112	1004	0.05
44	B₂	980	885	1.56
45	B₂	419	378	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37358.1 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 33749.3 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 HF/CEP-121G*

A	B	C
0.56955	0.06412	0.06084

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.313
C2	0.000	1.284	-0.532
C3	0.000	-1.284	-0.532
C4	0.000	2.562	0.321
C5	0.000	-2.562	0.321
H6	0.873	0.000	0.968
H7	-0.873	0.000	0.968
H8	0.872	1.286	-1.185
H9	-0.872	1.286	-1.185
H10	-0.872	-1.286	-1.185
H11	0.872	-1.286	-1.185
H12	0.000	3.452	-0.304
H13	0.000	-3.452	-0.304
H14	-0.879	2.607	0.962
H15	0.879	2.607	0.962
H16	0.879	-2.607	0.962
H17	-0.879	-2.607	0.962

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5369	1.5369	2.5620	2.5620	1.0910	1.0910	2.1588	2.1588	2.1588	2.1588	3.5071	3.5071	2.8269	2.8269	2.8269	2.8269
C2	1.5369		2.5680	1.5362	3.9394	2.1584	2.1584	1.0900	1.0900	2.7920	2.7920	2.1801	4.7417	2.1801	2.1801	4.2597	4.2597
C3	1.5369	2.5680		3.9394	1.5362	2.1584	2.1584	2.7920	2.7920	1.0900	1.0900	4.7417	2.1801	4.2597	4.2597	2.1801	2.1801
C4	2.5620	1.5362	3.9394		5.1241	2.7828	2.7828	2.1577	2.1577	4.2237	4.2237	1.0879	6.0467	1.0885	1.0885	5.2826	5.2826
C5	2.5620	3.9394	1.5362	5.1241		2.7828	2.7828	4.2237	4.2237	2.1577	2.1577	6.0467	1.0879	5.2826	5.2826	1.0885	1.0885
H6	1.0910	2.1584	2.1584	2.7828	2.7828		1.7454	2.5080	3.0554	3.0554	2.5080	3.7813	3.7813	3.1410	2.6074	2.6074	3.1410
H7	1.0910	2.1584	2.1584	2.7828	2.7828	1.7454		3.0554	2.5080	2.5080	3.0554	3.7813	3.7813	2.6074	3.1410	3.1410	2.6074
H8	2.1588	1.0900	2.7920	2.1577	4.2237	2.5080	3.0554		1.7449	3.1087	2.5729	2.4954	4.8981	3.0691	2.5205	4.4463	4.7787
H9	2.1588	1.0900	2.7920	2.1577	4.2237	3.0554	2.5080	1.7449		2.5729	3.1087	2.4954	4.8981	2.5205	3.0691	4.7787	4.4463
H10	2.1588	2.7920	1.0900	4.2237	2.1577	3.0554	2.5080	3.1087	2.5729		1.7449	4.8981	2.4954	4.4463	4.7787	3.0691	2.5205
H11	2.1588	2.7920	1.0900	4.2237	2.1577	2.5080	3.0554	2.5729	3.1087	1.7449		4.8981	2.4954	4.7787	4.4463	2.5205	3.0691
H12	3.5071	2.1801	4.7417	1.0879	6.0467	3.7813	3.7813	2.4954	2.4954	4.8981	4.8981		6.9045	1.7575	1.7575	6.2525	6.2525
H13	3.5071	4.7417	2.1801	6.0467	1.0879	3.7813	3.7813	4.8981	4.8981	2.4954	2.4954	6.9045		6.2525	6.2525	1.7575	1.7575
H14	2.8269	2.1801	4.2597	1.0885	5.2826	3.1410	2.6074	3.0691	2.5205	4.4463	4.7787	1.7575	6.2525		1.7575	5.5030	5.2148
H15	2.8269	2.1801	4.2597	1.0885	5.2826	2.6074	3.1410	2.5205	3.0691	4.7787	4.4463	1.7575	6.2525	1.7575		5.2148	5.5030
H16	2.8269	4.2597	2.1801	5.2826	1.0885	2.6074	3.1410	4.4463	4.7787	3.0691	2.5205	6.2525	1.7575	5.5030	5.2148		1.7575
H17	2.8269	4.2597	2.1801	5.2826	1.0885	3.1410	2.6074	4.7787	4.4463	2.5205	3.0691	6.2525	1.7575	5.2148	5.5030	1.7575

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.959	C1	C2	H8	109.350
C1	C2	H9	109.350	C1	C3	C5	112.959
C1	C3	H10	109.350	C1	C3	H11	109.350
C2	C1	C3	113.322	C2	C1	H6	109.258
C2	C1	H7	109.258	C2	C4	H12	111.213
C2	C4	H14	111.180	C2	C4	H15	111.180
C3	C1	H6	109.258	C3	C1	H7	109.258
C3	C5	H13	111.213	C3	C5	H16	111.180
C3	C5	H17	111.180	C4	C2	H8	109.317
C4	C2	H9	109.317	C5	C3	H10	109.317
C5	C3	H11	109.317	H6	C1	H7	106.242
H8	C2	H9	106.332	H10	C3	H11	106.332
H12	C4	H14	107.713	H12	C4	H15	107.713
H13	C5	H16	107.713	H13	C5	H17	107.713
H14	C4	H15	107.667	H16	C5	H17	107.667

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.305
2	C	-0.228
3	C	-0.228
4	C	-0.501
5	C	-0.501
6	H	0.135
7	H	0.135
8	H	0.139
9	H	0.139
10	H	0.139
11	H	0.139
12	H	0.169
13	H	0.169
14	H	0.150
15	H	0.150
16	H	0.150
17	H	0.150

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	-0.091	0.091
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.571	0.000	0.000
y	0.000	-36.431	0.000
z	0.000	0.000	-35.781

Traceless
	x	y	z
x	1.535	0.000	0.000
y	0.000	-1.255	0.000
z	0.000	0.000	-0.280

Polar
3z²-r²	-0.560
x²-y²	1.860
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	7.764	0.000	0.000
y	0.000	9.600	0.000
z	0.000	0.000	7.994

<r²> (average value of r²) Å²

<r²>	168.090
(<r²>)^1/2	12.965

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: HF/CEP-121G*

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: HF/CEP-121G*

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)