CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-235.722532
Energy at 298.15K	-235.736012
Nuclear repulsion energy	250.209116

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3030	3006	114.10
2	A	3024	3000	36.65
3	A	3020	2996	29.13
4	A	3011	2988	13.21
5	A	3007	2983	7.61
6	A	2999	2976	52.04
7	A	2984	2961	53.04
8	A	2972	2949	17.75
9	A	2959	2936	71.98
10	A	2951	2928	18.08
11	A	2946	2924	24.17
12	A	2918	2895	12.82
13	A	1494	1483	0.50
14	A	1479	1468	6.49
15	A	1474	1463	1.36
16	A	1471	1460	0.36
17	A	1471	1459	0.14
18	A	1462	1451	0.00
19	A	1388	1377	0.80
20	A	1354	1343	0.80
21	A	1318	1308	3.26
22	A	1302	1292	0.26
23	A	1297	1287	2.70
24	A	1290	1280	1.53
25	A	1268	1258	0.05
26	A	1232	1222	0.05
27	A	1215	1206	0.71
28	A	1182	1173	0.25
29	A	1173	1164	0.27
30	A	1120	1111	0.96
31	A	1066	1058	0.23
32	A	1015	1007	0.47
33	A	986	978	0.42
34	A	965	958	1.97
35	A	956	949	0.11
36	A	905	898	0.07
37	A	887	880	0.14
38	A	858	851	0.76
39	A	823	817	0.75
40	A	792	786	0.25
41	A	737	731	0.66
42	A	611	607	0.38
43	A	514	510	0.64
44	A	415	412	0.21
45	A	295	292	0.04
46	A	229	228	0.00
47	A	172	171	0.01
48	A	20	20	0.00

Unscaled Zero Point Vibrational Energy (zpe) 36026.6 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 35749.2 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/6-31G**

A	B	C
0.20418	0.09551	0.07197

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.713	-0.002	-1.471
C2	0.769	-0.001	-0.364
H3	0.192	-2.152	-0.352
H4	0.166	-1.354	1.232
C5	-0.056	-1.207	0.159
H6	0.190	2.150	-0.362
H7	0.171	1.361	1.227
C8	-0.056	1.208	0.155
H9	-1.940	1.170	-0.980
H10	-2.186	1.201	0.768
C11	-1.545	0.786	-0.025
H12	-2.191	-1.207	0.756
H13	-1.931	-1.165	-0.990
C14	-1.544	-0.787	-0.030
H15	2.778	0.889	-0.332
H16	2.778	-0.890	-0.330
H17	2.350	0.002	1.151
C18	2.250	-0.000	0.052

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.1084	2.4792	3.0718	2.1685	2.4779	3.0716	2.1688	2.9424	3.8563	2.7949	3.8534	2.9278	2.7906	2.5206	2.5205	3.0915	2.1638
C2	1.1084		2.2275	2.1780	1.5524	2.2274	2.1780	1.5526	3.0145	3.3846	2.4667	3.3869	3.0054	2.4650	2.1974	2.1973	2.1905	1.5388
H3	2.4792	2.2275		1.7743	1.1024	4.3024	3.8516	3.4074	3.9971	4.2603	3.4288	2.7929	2.4262	2.2316	3.9917	2.8774	3.3994	3.0051
H4	3.0718	2.1780	1.7743		1.1059	3.8497	2.7147	2.7880	3.9627	3.5035	3.0150	2.4101	3.0617	2.1999	3.7810	3.0778	2.5713	2.7509
C5	2.1685	1.5524	1.1024	1.1059		3.4066	2.7906	2.4154	3.2403	3.2720	2.4949	2.2172	2.1993	1.5575	3.5587	2.8929	2.8696	2.6051
H6	2.4779	2.2274	4.3024	3.8497	3.4066		1.7741	1.1024	2.4251	2.7971	2.2319	4.2650	3.9852	3.4266	2.8790	3.9925	3.4016	3.0064
H7	3.0716	2.1780	3.8516	2.7147	2.7906	1.7741		1.1059	3.0601	2.4065	2.2002	3.5208	3.9639	3.0219	3.0740	3.7794	2.5692	2.7487
C8	2.1688	1.5526	3.4074	2.7880	2.4154	1.1024	1.1059		2.2006	2.2168	1.5580	3.2794	3.2341	2.4956	2.8926	3.5587	2.8694	2.6050
H9	2.9424	3.0145	3.9971	3.9627	3.2403	2.4251	3.0601	2.2006		1.7659	1.1024	2.9539	2.3350	2.2111	4.7705	5.1889	4.9308	4.4713
H10	3.8563	3.3846	4.2603	3.5035	3.2720	2.7971	2.4065	2.2168	1.7659		1.1014	2.4076	2.9588	2.2360	5.0938	5.4966	4.7073	4.6511
C11	2.7949	2.4667	3.4288	3.0150	2.4949	2.2319	2.2002	1.5580	1.1024	1.1014		2.2364	2.2108	1.5732	4.3342	4.6458	4.1432	3.8759
H12	3.8534	3.3869	2.7929	2.4101	2.2172	4.2650	3.5208	3.2794	2.9539	2.4076	2.2364		1.7660	1.1014	5.5015	5.0960	4.7160	4.6559
H13	2.9278	3.0054	2.4262	3.0617	2.1993	3.9852	3.9639	3.2341	2.3350	2.9588	2.2108	1.7660		1.1024	5.1785	4.7622	4.9264	4.4631
C14	2.7906	2.4650	2.2316	2.1999	1.5575	3.4266	3.0219	2.4956	2.2111	2.2360	1.5732	1.1014	1.1024		4.6446	4.3328	4.1445	3.8752
H15	2.5206	2.1974	3.9917	3.7810	3.5587	2.8790	3.0740	2.8926	4.7705	5.0938	4.3342	5.5015	5.1785	4.6446		1.7787	1.7807	1.1027
H16	2.5205	2.1973	2.8774	3.0778	2.8929	3.9925	3.7794	3.5587	5.1889	5.4966	4.6458	5.0960	4.7622	4.3328	1.7787		1.7807	1.1027
H17	3.0915	2.1905	3.3994	2.5713	2.8696	3.4016	2.5692	2.8694	4.9308	4.7073	4.1432	4.7160	4.9264	4.1445	1.7807	1.7807		1.1039
C18	2.1638	1.5388	3.0051	2.7509	2.6051	3.0064	2.7487	2.6050	4.4713	4.6511	3.8759	4.6559	4.4631	3.8752	1.1027	1.1027	1.1039

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	108.000	H1	C2	C8	108.017
H1	C2	C18	108.556	C2	C5	H3	112.981
C2	C5	H4	108.871	C2	C5	C14	104.866
C2	C8	H6	112.957	C2	C8	H7	108.858
C2	C8	C11	104.934	C2	C18	H15	111.513
C2	C18	H16	111.511	C2	C18	H17	110.893
H3	C5	H4	106.926	H3	C5	C14	112.948
H4	C5	C14	110.225	C5	C2	C8	102.136
C5	C2	C18	114.859	C5	C14	C11	105.674
C5	C14	H12	111.852	C5	C14	H13	110.380
H6	C8	H7	106.908	H6	C8	C11	112.941
H7	C8	C11	110.220	C8	C2	C18	114.843
C8	C11	H9	110.449	C8	C11	H10	111.787
C8	C11	C14	105.696	H9	C11	H10	106.506
H9	C11	C14	110.227	H10	C11	C14	112.238
C11	C14	H12	112.277	C11	C14	H13	110.199
H12	C14	H13	106.516	H15	C18	H16	107.518
H15	C18	H17	107.603	H16	C18	H17	107.607

Electronic energy levels

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

Number	Element	Mulliken
1	H	0.064
2	C	-0.022
3	H	0.070
4	H	0.074
5	C	-0.147
6	H	0.070
7	H	0.074
8	C	-0.147
9	H	0.080
10	H	0.076
11	C	-0.160
12	H	0.075
13	H	0.080
14	C	-0.160
15	H	0.085
16	H	0.085
17	H	0.086
18	C	-0.283

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

	x	y	z	Total
	-0.013	0.000	-0.064	0.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.488	-0.001	-0.151
y	-0.001	-40.175	-0.000
z	-0.151	-0.000	-39.319

Traceless
	x	y	z
x	-0.742	-0.001	-0.151
y	-0.001	-0.271	-0.000
z	-0.151	-0.000	1.013

Polar
3z²-r²	2.026
x²-y²	-0.313
xy	-0.001
xz	-0.151
yz	-0.000

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>	182.493
(<r²>)^1/2	13.509

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

using model chemistry: BLYP/6-31G**

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 C6H12 (Cyclopentane, methyl-)

using model chemistry: BLYP/6-31G**

States and conformations

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