CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-234.600301
Energy at 298.15K	-234.614080
Nuclear repulsion energy	251.124827

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3021	74.88
2	A	3111	3002	11.78
3	A	3110	3001	20.78
4	A	3102	2993	31.34
5	A	3099	2990	20.07
6	A	3097	2988	28.57
7	A	3080	2972	34.34
8	A	3068	2960	15.22
9	A	3055	2948	47.68
10	A	3047	2940	19.47
11	A	3038	2931	19.32
12	A	3031	2925	2.86
13	A	1572	1517	3.70
14	A	1567	1512	8.08
15	A	1561	1507	3.82
16	A	1550	1496	4.71
17	A	1549	1494	2.61
18	A	1540	1486	0.59
19	A	1460	1409	5.00
20	A	1402	1353	2.43
21	A	1377	1329	0.38
22	A	1364	1316	0.75
23	A	1361	1313	0.65
24	A	1352	1304	1.00
25	A	1342	1295	0.00
26	A	1297	1251	0.53
27	A	1278	1233	0.28
28	A	1233	1189	0.62
29	A	1230	1187	0.43
30	A	1164	1123	3.51
31	A	1103	1064	0.30
32	A	1069	1032	1.98
33	A	1013	978	2.95
34	A	1012	977	0.47
35	A	998	963	0.57
36	A	946	912	0.26
37	A	912	880	0.56
38	A	877	847	2.36
39	A	852	822	0.96
40	A	824	795	0.37
41	A	763	737	1.25
42	A	641	619	0.54
43	A	536	517	0.77
44	A	430	415	0.33
45	A	308	297	0.14
46	A	237	228	0.00
47	A	178	172	0.02
48	A	43	42	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37454.7 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 36140.0 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 B3LYP/3-21G

A	B	C
0.20501	0.09640	0.07267

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.703	-0.002	-1.478
C2	0.764	-0.001	-0.380
H3	0.193	-2.142	-0.349
H4	0.174	-1.322	1.230
C5	-0.050	-1.204	0.161
H6	0.191	2.140	-0.357
H7	0.178	1.329	1.225
C8	-0.050	1.205	0.158
H9	-1.922	1.164	-0.979
H10	-2.171	1.190	0.773
C11	-1.541	0.787	-0.025
H12	-2.176	-1.196	0.761
H13	-1.913	-1.159	-0.989
C14	-1.540	-0.788	-0.029
H15	2.759	0.887	-0.321
H16	2.759	-0.888	-0.318
H17	2.303	0.002	1.152
C18	2.237	-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		1.0995	2.4724	3.0580	2.1673	2.4714	3.0578	2.1676	2.9153	3.8402	2.7869	3.8376	2.9017	2.7829	2.5220	2.5219	3.0781	2.1697
C2	1.0995		2.2164	2.1646	1.5505	2.2163	2.1645	1.5506	2.9884	3.3709	2.4612	3.3730	2.9799	2.4596	2.1850	2.1850	2.1714	1.5364
H3	2.4724	2.2164		1.7785	1.0947	4.2823	3.8106	3.3938	3.9750	4.2371	3.4193	2.7823	2.4113	2.2225	3.9702	2.8563	3.3611	2.9882
H4	3.0580	2.1646	1.7785		1.0980	3.8090	2.6508	2.7542	3.9310	3.4672	2.9939	2.3999	3.0504	2.1925	3.7376	3.0444	2.5083	2.7168
C5	2.1673	1.5505	1.0947	1.0980		3.3931	2.7565	2.4092	3.2269	3.2569	2.4945	2.2094	2.1901	1.5586	3.5355	2.8675	2.8235	2.5869
H6	2.4714	2.2163	4.2823	3.8090	3.3931		1.7783	1.0947	2.4102	2.7861	2.2229	4.2415	3.9639	3.4174	2.8578	3.9710	3.3631	2.9895
H7	3.0578	2.1645	3.8106	2.6508	2.7565	1.7783		1.0980	3.0491	2.3965	2.1928	3.4833	3.9321	3.0003	3.0408	3.7361	2.5064	2.7147
C8	2.1676	1.5506	3.3938	2.7542	2.4092	1.0947	1.0980		2.1913	2.2091	1.5591	3.2639	3.2211	2.4952	2.8673	3.5354	2.8234	2.5868
H9	2.9153	2.9884	3.9750	3.9310	3.2269	2.4102	3.0491	2.1913		1.7699	1.0947	2.9431	2.3224	2.2038	4.7361	5.1543	4.8729	4.4416
H10	3.8402	3.3709	4.2371	3.4672	3.2569	2.7861	2.3965	2.2091	1.7699		1.0938	2.3865	2.9476	2.2258	5.0597	5.4611	4.6451	4.6221
C11	2.7869	2.4612	3.4193	2.9939	2.4945	2.2229	2.1928	1.5591	1.0947	1.0938		2.2262	2.2035	1.5750	4.3114	4.6243	4.0957	3.8597
H12	3.8376	3.3730	2.7823	2.3999	2.2094	4.2415	3.4833	3.2639	2.9431	2.3865	2.2262		1.7700	1.0938	5.4657	5.0619	4.6533	4.6267
H13	2.9017	2.9799	2.4113	3.0504	2.1901	3.9639	3.9321	3.2211	2.3224	2.9476	2.2035	1.7700		1.0948	5.1447	4.7284	4.8689	4.4341
C14	2.7829	2.4596	2.2225	2.1925	1.5586	3.4174	3.0003	2.4952	2.2038	2.2258	1.5750	1.0938	1.0948		4.6233	4.3102	4.0969	3.8591
H15	2.5220	2.1850	3.9702	3.7376	3.5355	2.8578	3.0408	2.8673	4.7361	5.0597	4.3114	5.4657	5.1447	4.6233		1.7755	1.7777	1.0964
H16	2.5219	2.1850	2.8563	3.0444	2.8675	3.9710	3.7361	3.5354	5.1543	5.4611	4.6243	5.0619	4.7284	4.3102	1.7755		1.7777	1.0964
H17	3.0781	2.1714	3.3611	2.5083	2.8235	3.3631	2.5064	2.8234	4.8729	4.6451	4.0957	4.6533	4.8689	4.0969	1.7777	1.7777		1.0972
C18	2.1697	1.5364	2.9882	2.7168	2.5869	2.9895	2.7147	2.5868	4.4416	4.6221	3.8597	4.6267	4.4341	3.8591	1.0964	1.0964	1.0972

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	108.544	H1	C2	C8	108.559
H1	C2	C18	109.689	C2	C5	H3	112.696
C2	C5	H4	108.417	C2	C5	C14	104.581
C2	C8	H6	112.679	C2	C8	H7	108.405
C2	C8	C11	104.646	C2	C18	H15	111.072
C2	C18	H16	111.071	C2	C18	H17	109.948
H3	C5	H4	108.402	H3	C5	C14	112.614
H4	C5	C14	110.025	C5	C2	C8	101.951
C5	C2	C18	113.861	C5	C14	C11	105.509
C5	C14	H12	111.616	C5	C14	H13	110.029
H6	C8	H7	108.385	H6	C8	C11	112.607
H7	C8	C11	110.016	C8	C2	C18	113.846
C8	C11	H9	110.090	C8	C11	H10	111.553
C8	C11	C14	105.531	H9	C11	H10	107.941
H9	C11	C14	109.972	H10	C11	C14	111.758
C11	C14	H12	111.794	C11	C14	H13	109.945
H12	C14	H13	107.949	H15	C18	H16	108.125
H15	C18	H17	108.263	H16	C18	H17	108.265

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	H	0.185	0.017
2	C	-0.224	0.255
3	H	0.181	0.045
4	H	0.183	0.067
5	C	-0.351	-0.155
6	H	0.181	0.045
7	H	0.183	0.067
8	C	-0.351	-0.153
9	H	0.189	0.055
10	H	0.187	0.059
11	C	-0.376	-0.129
12	H	0.186	0.059
13	H	0.189	0.055
14	C	-0.376	-0.126
15	H	0.184	0.151
16	H	0.184	0.152
17	H	0.181	0.152
18	C	-0.537	-0.615

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

	x	y	z	Total
	0.010	0.000	-0.051	0.052
CHELPG
AIM
ESP	-0.001	0.002	-0.029	0.029

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.387	0.000	-0.148
y	0.000	-40.095	-0.000
z	-0.148	-0.000	-39.287

Traceless
	x	y	z
x	-0.696	0.000	-0.148
y	0.000	-0.258	-0.000
z	-0.148	-0.000	0.954

Polar
3z²-r²	1.908
x²-y²	-0.292
xy	0.000
xz	-0.148
yz	-0.000

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

	x	y	z
x	9.379	-0.000	-0.029
y	-0.000	8.548	0.000
z	-0.029	0.000	7.840

<r²> (average value of r²) Å²

<r²>	180.876
(<r²>)^1/2	13.449

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

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

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