CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-34.342686
Energy at 298.15K	-34.355794
Nuclear repulsion energy	107.407798

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-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	2950	159.95
2	A₁	3208	2892	33.44
3	A₁	3195	2880	194.39
4	A₁	3188	2874	0.37
5	A₁	1649	1486	10.61
6	A₁	1633	1472	1.17
7	A₁	1631	1470	0.19
8	A₁	1558	1404	4.31
9	A₁	1502	1354	0.00
10	A₁	1264	1140	1.95
11	A₁	1125	1014	0.48
12	A₁	942	850	1.22
13	A₁	420	379	0.00
14	A₁	190	171	0.02
15	A₂	3275	2952	0.00
16	A₂	3234	2915	0.00
17	A₂	1635	1473	0.00
18	A₂	1442	1300	0.00
19	A₂	1379	1243	0.00
20	A₂	1079	973	0.00
21	A₂	827	746	0.00
22	A₂	253	228	0.00
23	A₂	109	98	0.00
24	B₁	3283	2959	421.01
25	B₁	3252	2931	19.12
26	B₁	3217	2900	0.23
27	B₁	1634	1473	16.69
28	B₁	1434	1293	0.63
29	B₁	1309	1180	0.27
30	B₁	939	846	1.53
31	B₁	783	706	4.36
32	B₁	246	222	0.00
33	B₁	115	104	0.00
34	B₂	3272	2949	69.85
35	B₂	3201	2885	37.11
36	B₂	3188	2874	60.41
37	B₂	1642	1480	1.24
38	B₂	1630	1469	1.39
39	B₂	1556	1403	2.99
40	B₂	1542	1390	1.22
41	B₂	1423	1283	1.22
42	B₂	1169	1054	1.86
43	B₂	1128	1016	1.65
44	B₂	994	896	3.01
45	B₂	423	381	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37694.2 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 33977.5 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 HF/CEP-31G

A	B	C
0.56181	0.06359	0.06030

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

Geometric Data calculated at HF/CEP-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.312
C2	0.000	1.291	-0.538
C3	0.000	-1.291	-0.538
C4	0.000	2.573	0.326
C5	0.000	-2.573	0.326
H6	0.876	0.000	0.967
H7	-0.876	0.000	0.967
H8	0.876	1.293	-1.192
H9	-0.876	1.293	-1.192
H10	-0.876	-1.293	-1.192
H11	0.876	-1.293	-1.192
H12	0.000	3.470	-0.295
H13	0.000	-3.470	-0.295
H14	-0.882	2.610	0.969
H15	0.882	2.610	0.969
H16	0.882	-2.610	0.969
H17	-0.882	-2.610	0.969

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5462	1.5462	2.5727	2.5727	1.0937	1.0937	2.1682	2.1682	2.1682	2.1682	3.5226	3.5226	2.8319	2.8319	2.8319	2.8319
C2	1.5462		2.5823	1.5457	3.9593	2.1682	2.1682	1.0926	1.0926	2.8058	2.8058	2.1924	4.7673	2.1881	2.1881	4.2739	4.2739
C3	1.5462	2.5823		3.9593	1.5457	2.1682	2.1682	2.8058	2.8058	1.0926	1.0926	4.7673	2.1924	4.2739	4.2739	2.1881	2.1881
C4	2.5727	1.5457	3.9593		5.1452	2.7923	2.7923	2.1696	2.1696	4.2443	4.2443	1.0909	6.0743	1.0918	1.0918	5.2961	5.2961
C5	2.5727	3.9593	1.5457	5.1452		2.7923	2.7923	4.2443	4.2443	2.1696	2.1696	6.0743	1.0909	5.2961	5.2961	1.0918	1.0918
H6	1.0937	2.1682	2.1682	2.7923	2.7923		1.7520	2.5164	3.0661	3.0661	2.5164	3.7946	3.7946	3.1466	2.6098	2.6098	3.1466
H7	1.0937	2.1682	2.1682	2.7923	2.7923	1.7520		3.0661	2.5164	2.5164	3.0661	3.7946	3.7946	2.6098	3.1466	3.1466	2.6098
H8	2.1682	1.0926	2.8058	2.1696	4.2443	2.5164	3.0661		1.7517	3.1236	2.5862	2.5120	4.9253	3.0806	2.5300	4.4609	4.7947
H9	2.1682	1.0926	2.8058	2.1696	4.2443	3.0661	2.5164	1.7517		2.5862	3.1236	2.5120	4.9253	2.5300	3.0806	4.7947	4.4609
H10	2.1682	2.8058	1.0926	4.2443	2.1696	3.0661	2.5164	3.1236	2.5862		1.7517	4.9253	2.5120	4.4609	4.7947	3.0806	2.5300
H11	2.1682	2.8058	1.0926	4.2443	2.1696	2.5164	3.0661	2.5862	3.1236	1.7517		4.9253	2.5120	4.7947	4.4609	2.5300	3.0806
H12	3.5226	2.1924	4.7673	1.0909	6.0743	3.7946	3.7946	2.5120	2.5120	4.9253	4.9253		6.9398	1.7644	1.7644	6.2719	6.2719
H13	3.5226	4.7673	2.1924	6.0743	1.0909	3.7946	3.7946	4.9253	4.9253	2.5120	2.5120	6.9398		6.2719	6.2719	1.7644	1.7644
H14	2.8319	2.1881	4.2739	1.0918	5.2961	3.1466	2.6098	3.0806	2.5300	4.4609	4.7947	1.7644	6.2719		1.7637	5.5095	5.2196
H15	2.8319	2.1881	4.2739	1.0918	5.2961	2.6098	3.1466	2.5300	3.0806	4.7947	4.4609	1.7644	6.2719	1.7637		5.2196	5.5095
H16	2.8319	4.2739	2.1881	5.2961	1.0918	2.6098	3.1466	4.4609	4.7947	3.0806	2.5300	6.2719	1.7644	5.5095	5.2196		1.7637
H17	2.8319	4.2739	2.1881	5.2961	1.0918	3.1466	2.6098	4.7947	4.4609	2.5300	3.0806	6.2719	1.7644	5.2196	5.5095	1.7637

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.624	C1	C2	H8	109.294
C1	C2	H9	109.294	C1	C3	C5	112.624
C1	C3	H10	109.294	C1	C3	H11	109.294
C2	C1	C3	113.246	C2	C1	H6	109.232
C2	C1	H7	109.232	C2	C4	H12	111.338
C2	C4	H14	110.942	C2	C4	H15	110.942
C3	C1	H6	109.232	C3	C1	H7	109.232
C3	C5	H13	111.338	C3	C5	H16	110.942
C3	C5	H17	110.942	C4	C2	H8	109.441
C4	C2	H9	109.441	C5	C3	H10	109.441
C5	C3	H11	109.441	H6	C1	H7	106.443
H8	C2	H9	106.564	H10	C3	H11	106.564
H12	C4	H14	107.866	H12	C4	H15	107.866
H13	C5	H16	107.866	H13	C5	H17	107.866
H14	C4	H15	107.734	H16	C5	H17	107.734

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.222
2	C	-0.078
3	C	-0.078
4	C	-0.295
5	C	-0.295
6	H	0.060
7	H	0.060
8	H	0.063
9	H	0.063
10	H	0.063
11	H	0.063
12	H	0.125
13	H	0.125
14	H	0.087
15	H	0.087
16	H	0.087
17	H	0.087

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	-0.059	0.059
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.321	0.000	0.000
y	0.000	-36.417	0.000
z	0.000	0.000	-35.568

Traceless
	x	y	z
x	1.671	0.000	0.000
y	0.000	-1.473	0.000
z	0.000	0.000	-0.199

Polar
3z²-r²	-0.397
x²-y²	2.096
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	6.757	0.000	0.000
y	0.000	8.916	0.000
z	0.000	0.000	7.026

<r²> (average value of r²) Å²

<r²>	169.179
(<r²>)^1/2	13.007

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: HF/CEP-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 C5H12 (Pentane)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)