CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-235.797988
Energy at 298.15K	-235.811505
Nuclear repulsion energy	250.952293

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3014	3005	106.49
2	A	3002	2993	38.98
3	A	2999	2990	36.07
4	A	2995	2986	14.73
5	A	2992	2983	11.88
6	A	2984	2975	60.32
7	A	2974	2965	50.51
8	A	2963	2954	11.50
9	A	2947	2939	75.47
10	A	2940	2931	17.66
11	A	2935	2926	21.52
12	A	2905	2897	9.80
13	A	1484	1480	1.25
14	A	1470	1465	8.48
15	A	1463	1459	1.99
16	A	1462	1458	2.29
17	A	1462	1458	0.99
18	A	1455	1451	0.01
19	A	1379	1375	2.02
20	A	1345	1341	1.71
21	A	1311	1307	1.17
22	A	1297	1293	0.05
23	A	1294	1290	0.86
24	A	1284	1280	0.81
25	A	1271	1267	0.00
26	A	1232	1228	0.24
27	A	1210	1206	0.55
28	A	1178	1175	0.41
29	A	1172	1169	0.23
30	A	1114	1110	1.31
31	A	1060	1056	0.23
32	A	1010	1007	0.55
33	A	979	977	0.32
34	A	963	960	1.96
35	A	957	954	0.06
36	A	903	900	0.01
37	A	883	880	0.50
38	A	853	850	1.08
39	A	820	817	0.60
40	A	790	788	0.13
41	A	737	735	0.43
42	A	616	614	0.18
43	A	515	514	0.46
44	A	414	413	0.15
45	A	296	296	0.03
46	A	222	221	0.00
47	A	168	168	0.00
48	A	26	26	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35871.1 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 35763.5 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 BLYP/cc-pVTZ

A	B	C
0.20526	0.09606	0.07232

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.717	-0.003	-1.466
C2	0.767	-0.001	-0.364
H3	0.187	-2.141	-0.366
H4	0.170	-1.361	1.220
C5	-0.056	-1.206	0.154
H6	0.185	2.139	-0.376
H7	0.175	1.368	1.214
C8	-0.055	1.206	0.150
H9	-1.941	1.167	-0.969
H10	-2.174	1.193	0.774
C11	-1.541	0.784	-0.022
H12	-2.180	-1.200	0.761
H13	-1.931	-1.162	-0.980
C14	-1.540	-0.785	-0.027
H15	2.770	0.885	-0.325
H16	2.770	-0.886	-0.322
H17	2.339	0.002	1.152
C18	2.244	-0.000	0.056

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1030	2.4626	3.0585	2.1602	2.4614	3.0583	2.1606	2.9466	3.8477	2.7933	3.8448	2.9316	2.7889	2.5099	2.5098	3.0786	2.1555
C2	1.1030		2.2178	2.1711	1.5482	2.2177	2.1711	1.5483	3.0110	3.3719	2.4618	3.3744	3.0016	2.4601	2.1899	2.1899	2.1830	1.5351
H3	2.4626	2.2178		1.7671	1.0973	4.2804	3.8485	3.3957	3.9797	4.2417	3.4150	2.7849	2.4132	2.2221	3.9787	2.8716	3.3948	2.9988
H4	3.0585	2.1711	1.7671		1.1007	3.8465	2.7290	2.7904	3.9546	3.4953	3.0119	2.3996	3.0486	2.1933	3.7668	3.0594	2.5621	2.7395
C5	2.1602	1.5482	1.0973	1.1007		3.3949	2.7931	2.4120	3.2318	3.2598	2.4892	2.2089	2.1919	1.5534	3.5473	2.8828	2.8614	2.5981
H6	2.4614	2.2177	4.2804	3.8465	3.3949		1.7668	1.0973	2.4120	2.7893	2.2224	4.2464	3.9673	3.4128	2.8733	3.9796	3.3970	3.0002
H7	3.0583	2.1711	3.8485	2.7290	2.7931	1.7668		1.1007	3.0469	2.3959	2.1937	3.5133	3.9559	3.0192	3.0555	3.7652	2.5600	2.7372
C8	2.1606	1.5483	3.3957	2.7904	2.4120	1.0973	1.1007		2.1932	2.2086	1.5539	3.2674	3.2254	2.4901	2.8826	3.5473	2.8612	2.5981
H9	2.9466	3.0110	3.9797	3.9546	3.2318	2.4120	3.0469	2.1932		1.7586	1.0970	2.9414	2.3289	2.2042	4.7630	5.1794	4.9166	4.4640
H10	3.8477	3.3719	4.2417	3.4953	3.2598	2.7893	2.3959	2.2086	1.7586		1.0962	2.3933	2.9464	2.2262	5.0736	5.4740	4.6826	4.6319
C11	2.7933	2.4618	3.4150	3.0119	2.4892	2.2224	2.1937	1.5539	1.0970	1.0962		2.2267	2.2039	1.5691	4.3224	4.6327	4.1282	3.8659
H12	3.8448	3.3744	2.7849	2.3996	2.2089	4.2464	3.5133	3.2674	2.9414	2.3933	2.2267		1.7588	1.0962	5.4792	5.0760	4.6918	4.6370
H13	2.9316	3.0016	2.4132	3.0486	2.1919	3.9673	3.9559	3.2254	2.3289	2.9464	2.2039	1.7588		1.0971	5.1688	4.7545	4.9122	4.4557
C14	2.7889	2.4601	2.2221	2.1933	1.5534	3.4128	3.0192	2.4901	2.2042	2.2262	1.5691	1.0962	1.0971		4.6316	4.3210	4.1296	3.8652
H15	2.5099	2.1899	3.9787	3.7668	3.5473	2.8733	3.0555	2.8826	4.7630	5.0736	4.3224	5.4792	5.1688	4.6316		1.7716	1.7740	1.0981
H16	2.5098	2.1899	2.8716	3.0594	2.8828	3.9796	3.7652	3.5473	5.1794	5.4740	4.6327	5.0760	4.7545	4.3210	1.7716		1.7740	1.0981
H17	3.0786	2.1830	3.3948	2.5621	2.8614	3.3970	2.5600	2.8612	4.9166	4.6826	4.1282	4.6918	4.9122	4.1296	1.7740	1.7740		1.0992
C18	2.1555	1.5351	2.9988	2.7395	2.5981	3.0002	2.7372	2.5981	4.4640	4.6319	3.8659	4.6370	4.4557	3.8652	1.0981	1.0981	1.0992

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	107.961	H1	C2	C8	107.979
H1	C2	C18	108.473	C2	C5	H3	112.824
C2	C5	H4	108.923	C2	C5	C14	104.971
C2	C8	H6	112.800	C2	C8	H7	108.911
C2	C8	C11	105.039	C2	C18	H15	111.459
C2	C18	H16	111.458	C2	C18	H17	110.844
H3	C5	H4	107.017	H3	C5	C14	112.793
H4	C5	C14	110.295	C5	C2	C8	102.327
C5	C2	C18	114.847	C5	C14	C11	105.726
C5	C14	H12	111.801	C5	C14	H13	110.396
H6	C8	H7	106.999	H6	C8	C11	112.784
H7	C8	C11	110.291	C8	C2	C18	114.831
C8	C11	H9	110.463	C8	C11	H10	111.736
C8	C11	C14	105.751	H9	C11	H10	106.615
H9	C11	C14	110.273	H10	C11	C14	112.064
C11	C14	H12	112.103	C11	C14	H13	110.246
H12	C14	H13	106.626	H15	C18	H16	107.543
H15	C18	H17	107.673	H16	C18	H17	107.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	H	0.055
2	C	0.027
3	H	0.069
4	H	0.056
5	C	-0.131
6	H	0.069
7	H	0.056
8	C	-0.132
9	H	0.073
10	H	0.075
11	C	-0.160
12	H	0.075
13	H	0.073
14	C	-0.160
15	H	0.083
16	H	0.083
17	H	0.077
18	C	-0.287

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

	x	y	z	Total
	-0.004	-0.001	-0.097	0.097
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.851	-0.000	-0.277
y	-0.000	-41.311	-0.001
z	-0.277	-0.001	-40.105

Traceless
	x	y	z
x	-1.143	-0.000	-0.277
y	-0.000	-0.332	-0.001
z	-0.277	-0.001	1.476

Polar
3z²-r²	2.952
x²-y²	-0.541
xy	-0.000
xz	-0.277
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>	182.307
(<r²>)^1/2	13.502

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

using model chemistry: BLYP/cc-pVTZ

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: BLYP/cc-pVTZ

States and conformations

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