CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-235.839628
Energy at 298.15K	-235.853353
Nuclear repulsion energy	253.194001

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	2990	91.42
2	A	3136	2985	31.45
3	A	3130	2979	31.56
4	A	3123	2973	11.04
5	A	3118	2968	5.85
6	A	3111	2961	45.84
7	A	3089	2940	52.29
8	A	3076	2928	24.54
9	A	3058	2911	83.17
10	A	3051	2904	16.25
11	A	3051	2904	26.89
12	A	3028	2882	9.79
13	A	1529	1455	1.92
14	A	1508	1435	13.61
15	A	1503	1430	3.51
16	A	1501	1429	4.79
17	A	1501	1428	2.62
18	A	1489	1417	0.04
19	A	1420	1352	6.02
20	A	1398	1331	1.10
21	A	1356	1291	0.97
22	A	1344	1279	0.27
23	A	1336	1272	0.28
24	A	1324	1260	1.19
25	A	1302	1239	0.01
26	A	1269	1207	0.39
27	A	1255	1195	0.52
28	A	1225	1166	0.36
29	A	1209	1151	0.46
30	A	1174	1117	0.98
31	A	1119	1065	0.00
32	A	1067	1015	0.26
33	A	1030	980	1.14
34	A	1009	960	3.24
35	A	983	936	0.99
36	A	937	892	0.03
37	A	929	884	0.36
38	A	907	864	1.39
39	A	865	823	1.23
40	A	824	784	0.26
41	A	762	725	0.91
42	A	629	598	0.34
43	A	533	507	0.49
44	A	429	408	0.14
45	A	304	289	0.03
46	A	234	223	0.00
47	A	180	171	0.01
48	A	34	32	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37262.3 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 35466.3 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 mPW1PW91/6-31+G**

A	B	C
0.20927	0.09793	0.07388

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.695	-0.002	-1.460
C2	0.756	-0.001	-0.361
H3	0.193	-2.131	-0.338
H4	0.165	-1.325	1.229
C5	-0.055	-1.190	0.162
H6	0.192	2.130	-0.346
H7	0.169	1.330	1.225
C8	-0.055	1.191	0.159
H9	-1.909	1.158	-0.978
H10	-2.166	1.188	0.756
C11	-1.524	0.776	-0.028
H12	-2.170	-1.193	0.745
H13	-1.901	-1.154	-0.987
C14	-1.523	-0.776	-0.032
H15	2.744	0.883	-0.335
H16	2.744	-0.884	-0.332
H17	2.319	0.001	1.139
C18	2.222	-0.000	0.047

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1002	2.4583	3.0429	2.1457	2.4573	3.0427	2.1461	2.8913	3.8088	2.7530	3.8062	2.8786	2.7493	2.4992	2.4990	3.0643	2.1452
C2	1.1002		2.2040	2.1521	1.5322	2.2039	2.1521	1.5323	2.9714	3.3464	2.4320	3.3483	2.9635	2.4306	2.1748	2.1748	2.1661	1.5212
H3	2.4583	2.2040		1.7629	1.0943	4.2611	3.7982	3.3683	3.9562	4.2163	3.3909	2.7639	2.4007	2.2084	3.9483	2.8389	3.3539	2.9673
H4	3.0429	2.1521	1.7629		1.0979	3.7966	2.6550	2.7424	3.9167	3.4597	2.9744	2.3892	3.0351	2.1779	3.7371	3.0463	2.5311	2.7167
C5	2.1457	1.5322	1.0943	1.0979		3.3676	2.7446	2.3810	3.2020	3.2344	2.4617	2.1940	2.1747	1.5378	3.5181	2.8585	2.8305	2.5717
H6	2.4573	2.2039	4.2611	3.7966	3.3676		1.7626	1.0943	2.3997	2.7676	2.2087	4.2204	3.9459	3.3891	2.8401	3.9489	3.3557	2.9684
H7	3.0427	2.1521	3.7982	2.6550	2.7446	1.7626		1.0979	3.0337	2.3859	2.1781	3.4746	3.9177	2.9804	3.0429	3.7357	2.5293	2.7147
C8	2.1461	1.5323	3.3683	2.7424	2.3810	1.0943	1.0979		2.1758	2.1937	1.5382	3.2407	3.1966	2.4623	2.8582	3.5180	2.8303	2.5716
H9	2.8913	2.9714	3.9562	3.9167	3.2020	2.3997	3.0337	2.1758		1.7531	1.0943	2.9266	2.3116	2.1878	4.7052	5.1221	4.8684	4.4111
H10	3.8088	3.3464	4.2163	3.4597	3.2344	2.7676	2.3859	2.1937	1.7531		1.0933	2.3809	2.9308	2.2114	5.0381	5.4384	4.6552	4.6003
C11	2.7530	2.4320	3.3909	2.9744	2.4617	2.2087	2.1781	1.5382	1.0943	1.0933		2.2118	2.1875	1.5523	4.2800	4.5892	4.0907	3.8262
H12	3.8062	3.3483	2.7639	2.3892	2.1940	4.2204	3.4746	3.2407	2.9266	2.3809	2.2118		1.7532	1.0933	5.4426	5.0401	4.6627	4.6045
H13	2.8786	2.9635	2.4007	3.0351	2.1747	3.9459	3.9177	3.1966	2.3116	2.9308	2.1875	1.7532		1.0943	5.1130	4.6980	4.8645	4.4041
C14	2.7493	2.4306	2.2084	2.1779	1.5378	3.3891	2.9804	2.4623	2.1878	2.2114	1.5523	1.0933	1.0943		4.5882	4.2789	4.0917	3.8256
H15	2.4992	2.1748	3.9483	3.7371	3.5181	2.8401	3.0429	2.8582	4.7052	5.0381	4.2800	5.4426	5.1130	4.5882		1.7668	1.7684	1.0943
H16	2.4990	2.1748	2.8389	3.0463	2.8585	3.9489	3.7357	3.5180	5.1221	5.4384	4.5892	5.0401	4.6980	4.2789	1.7668		1.7684	1.0943
H17	3.0643	2.1661	3.3539	2.5311	2.8305	3.3557	2.5293	2.8303	4.8684	4.6552	4.0907	4.6627	4.8645	4.0917	1.7684	1.7684		1.0957
C18	2.1452	1.5212	2.9673	2.7167	2.5717	2.9684	2.7147	2.5716	4.4111	4.6003	3.8262	4.6045	4.4041	3.8256	1.0943	1.0943	1.0957

picture of Cyclopentane, methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	108.075	H1	C2	C8	108.092
H1	C2	C18	108.773	C2	C5	H3	113.043
C2	C5	H4	108.700	C2	C5	C14	104.696
C2	C8	H6	113.024	C2	C8	H7	108.688
C2	C8	C11	104.757	C2	C18	H15	111.465
C2	C18	H16	111.465	C2	C18	H17	110.684
H3	C5	H4	107.054	H3	C5	C14	112.988
H4	C5	C14	110.325	C5	C2	C8	101.965
C5	C2	C18	114.760	C5	C14	C11	105.617
C5	C14	H12	111.890	C5	C14	H13	110.285
H6	C8	H7	107.036	H6	C8	C11	112.983
H7	C8	C11	110.319	C8	C2	C18	114.743
C8	C11	H9	110.346	C8	C11	H10	111.832
C8	C11	C14	105.637	H9	C11	H10	106.526
H9	C11	C14	110.312	H10	C11	C14	112.248
C11	C14	H12	112.283	C11	C14	H13	110.288
H12	C14	H13	106.535	H15	C18	H16	107.655
H15	C18	H17	107.696	H16	C18	H17	107.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	H	0.160
2	C	0.229
3	H	0.160
4	H	0.162
5	C	-0.423
6	H	0.160
7	H	0.162
8	C	-0.423
9	H	0.166
10	H	0.163
11	C	-0.335
12	H	0.162
13	H	0.166
14	C	-0.333
15	H	0.162
16	H	0.162
17	H	0.159
18	C	-0.660

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

	x	y	z	Total
	-0.014	-0.000	-0.095	0.096
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.908	-0.000	-0.264
y	-0.000	-40.440	-0.001
z	-0.264	-0.001	-39.326

Traceless
	x	y	z
x	-1.026	-0.000	-0.264
y	-0.000	-0.323	-0.001
z	-0.264	-0.001	1.348

Polar
3z²-r²	2.696
x²-y²	-0.469
xy	-0.000
xz	-0.264
yz	-0.001

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>	178.753
(<r²>)^1/2	13.370

All results from a given calculation for C₆H₁₂ (Cyclopentane, methyl-)

using model chemistry: mPW1PW91/6-31+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 C6H12 (Cyclopentane, methyl-)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂ (Cyclopentane, methyl-)