CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A
1	2	no

Conformer 1 (C1)

Jump to S1C2

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-196.625289
Energy at 298.15K
HF Energy	-196.625289
Nuclear repulsion energy	187.339780

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	2990	107.60
2	A	3082	2976	20.87
3	A	3080	2974	30.62
4	A	3077	2971	15.88
5	A	3067	2961	40.41
6	A	3052	2946	57.74
7	A	3037	2931	24.46
8	A	3034	2929	26.98
9	A	3025	2920	37.70
10	A	3018	2914	17.54
11	A	1529	1476	0.17
12	A	1504	1452	3.90
13	A	1503	1451	3.69
14	A	1497	1446	4.52
15	A	1492	1441	0.18
16	A	1356	1309	0.12
17	A	1354	1307	0.12
18	A	1344	1298	0.09
19	A	1326	1281	0.75
20	A	1316	1271	0.03
21	A	1286	1241	0.88
22	A	1241	1198	0.19
23	A	1230	1188	0.46
24	A	1210	1169	0.26
25	A	1181	1140	0.00
26	A	1049	1013	0.02
27	A	1040	1004	0.00
28	A	1006	971	0.57
29	A	978	944	1.29
30	A	908	876	2.30
31	A	901	869	2.48
32	A	883	852	0.59
33	A	869	839	0.75
34	A	825	796	0.08
35	A	772	745	0.73
36	A	623	601	0.06
37	A	554	535	1.10
38	A	259	250	0.02
39	A	32i	31i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 30786.1 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 29720.9 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/TZVP

A	B	C
0.21635	0.21625	0.12463

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.527	-1.143	0.251
C2	0.291	1.258	0.125
C3	-1.135	0.647	0.014
C4	-0.934	-0.883	-0.152
C5	1.258	0.115	-0.238
H6	0.480	1.584	1.151
H7	0.422	2.134	-0.513
H8	-1.685	1.063	-0.831
H9	-1.720	0.872	0.908
H10	-1.076	-1.168	-1.198
H11	-1.645	-1.467	0.435
H12	0.928	-2.068	-0.169
H13	0.611	-1.216	1.340
H14	1.389	0.062	-1.324
H15	2.249	0.241	0.202

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4162	2.4542	1.5379	1.5348	2.8719	3.3667	3.3067	3.0892	2.1614	2.2043	1.0919	1.0950	2.1622	2.2093
C2	2.4162		1.5555	2.4829	1.5405	1.0929	1.0913	2.2042	2.1928	3.0833	3.3574	3.3992	2.7756	2.1759	2.2074
C3	2.4542	1.5555		1.5526	2.4640	2.1858	2.2161	1.0913	1.0915	2.1835	2.2148	3.4144	2.8770	2.9159	3.4129
C4	1.5379	2.4829	1.5526		2.4099	3.1281	3.3276	2.1944	2.1961	1.0933	1.0914	2.2065	2.1734	2.7681	3.3939
C5	1.5348	1.5405	2.4640	2.4099		2.1661	2.2026	3.1483	3.2795	2.8309	3.3739	2.2088	2.1642	1.0948	1.0918
H6	2.8719	1.0929	2.1858	3.1281	2.1661		1.7536	2.9813	2.3256	3.9386	3.7863	3.9087	2.8097	3.0440	2.4146
H7	3.3667	1.0913	2.2161	3.3276	2.2026	1.7536		2.3845	2.8633	3.6899	4.2586	4.2463	3.8337	2.4262	2.7266
H8	3.3067	2.2042	1.0913	2.1944	3.1483	2.9813	2.3845		1.7495	2.3418	2.8294	4.1315	3.8965	3.2705	4.1497
H9	3.0892	2.1928	1.0915	2.1961	3.2795	2.3256	2.8633	1.7495		3.0017	2.3870	4.1005	3.1594	3.9119	4.0803
H10	2.1614	3.0833	2.1835	1.0933	2.8309	3.9386	3.6899	2.3418	3.0017		1.7552	2.4256	3.0481	2.7577	3.8730
H11	2.2043	3.3574	2.2148	1.0914	3.3739	3.7863	4.2586	2.8294	2.3870	1.7552		2.7105	2.4436	3.8260	4.2583
H12	1.0919	3.3992	3.4144	2.2065	2.2088	3.9087	4.2463	4.1315	4.1005	2.4256	2.7105		1.7619	2.4663	2.6859
H13	1.0950	2.7756	2.8770	2.1734	2.1642	2.8097	3.8337	3.8965	3.1594	3.0481	2.4436	1.7619		3.0559	2.4703
H14	2.1622	2.1759	2.9159	2.7681	1.0948	3.0440	2.4262	3.2705	3.9119	2.7577	3.8260	2.4663	3.0559		1.7608
H15	2.2093	2.2074	3.4129	3.3939	1.0918	2.4146	2.7266	4.1497	4.0803	3.8730	4.2583	2.6859	2.4703	1.7608

picture of Cyclopentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.145	C1	C4	H10	109.297
C1	C4	H11	112.839	C1	C5	C2	103.569
C1	C5	H14	109.485	C1	C5	H15	113.443
C2	C3	C4	106.043	C2	C3	H8	111.568
C2	C3	H9	110.652	C2	C5	H14	110.171
C2	C5	H15	112.873	C3	C2	C5	105.474
C3	C2	H6	110.017	C3	C2	H7	112.532
C3	C4	H10	110.014	C3	C4	H11	112.627
C4	C1	C5	103.310	C4	C1	H12	112.983
C4	C1	H13	110.143	C4	C3	H8	110.991
C4	C3	H9	111.114	C5	C1	H12	113.397
C5	C1	H13	109.628	C5	C2	H6	109.507
C5	C2	H7	112.516	H6	C2	H7	106.806
H8	C3	H9	106.549	H10	C4	H11	106.914
H12	C1	H13	107.353	H14	C5	H15	107.278

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.229
2	C	-0.247
3	C	-0.248
4	C	-0.244
5	C	-0.231
6	H	0.118
7	H	0.123
8	H	0.120
9	H	0.120
10	H	0.117
11	H	0.124
12	H	0.127
13	H	0.111
14	H	0.112
15	H	0.127

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

	x	y	z	Total
	0.011	-0.006	0.000	0.012
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.249	0.005	-0.005
y	0.005	-34.243	-0.032
z	-0.005	-0.032	-32.984

Traceless
	x	y	z
x	-0.635	0.005	-0.005
y	0.005	-0.627	-0.032
z	-0.005	-0.032	1.262

Polar
3z²-r²	2.525
x²-y²	-0.005
xy	0.005
xz	-0.005
yz	-0.032

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

	x	y	z
x	8.864	-0.001	0.004
y	-0.001	8.862	0.022
z	0.004	0.022	7.791

<r²> (average value of r²) Å²

<r²>	116.192
(<r²>)^1/2	10.779

Conformer 2 ()

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-196.625293
Energy at 298.15K
HF Energy	-196.625293
Nuclear repulsion energy	187.335163

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3098	2991	107.33
2	A	3082	2976	22.36
3	A	3081	2974	26.77
4	A	3077	2971	17.90
5	A	3067	2961	41.14
6	A	3052	2946	59.25
7	A	3039	2933	18.39
8	A	3032	2927	34.19
9	A	3026	2921	33.49
10	A	3018	2914	18.93
11	A	1529	1476	0.15
12	A	1505	1453	4.33
13	A	1503	1451	3.42
14	A	1497	1445	4.39
15	A	1493	1442	0.20
16	A	1356	1309	0.12
17	A	1353	1306	0.12
18	A	1344	1297	0.09
19	A	1325	1279	0.76
20	A	1316	1271	0.01
21	A	1286	1241	0.87
22	A	1243	1200	0.31
23	A	1226	1184	0.29
24	A	1213	1171	0.31
25	A	1181	1140	0.00
26	A	1050	1014	0.01
27	A	1038	1002	0.00
28	A	1006	971	0.60
29	A	977	944	1.29
30	A	907	875	2.17
31	A	901	870	2.52
32	A	882	851	0.67
33	A	869	839	0.75
34	A	826	797	0.08
35	A	771	744	0.72
36	A	623	601	0.06
37	A	555	536	1.10
38	A	262	253	0.02
39	A	38	36	0.01

Unscaled Zero Point Vibrational Energy (zpe) 30822.3 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 29755.9 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/TZVP

A	B	C
0.21633	0.21624	0.12463

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.977	0.807	-0.222
C2	-0.265	-1.251	-0.177
C3	-1.299	-0.117	0.041
C4	-0.479	1.205	0.098
C5	1.078	-0.646	0.259
H6	-0.215	-1.507	-1.239
H7	-0.522	-2.165	0.361
H8	-1.843	-0.268	0.976
H9	-2.047	-0.101	-0.754
H10	-0.532	1.634	1.102
H11	-0.862	1.963	-0.587
H12	1.708	1.471	0.242
H13	1.147	0.841	-1.303
H14	1.160	-0.669	1.351
H15	1.941	-1.180	-0.144

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4039	2.4704	1.5423	1.5342	2.7940	3.3790	3.2470	3.2018	2.1709	2.2025	1.0916	1.0944	2.1648	2.2098
C2	2.4039		1.5495	2.4799	1.5361	1.0936	1.0915	2.1874	2.1975	3.1668	3.2940	3.3877	2.7640	2.1694	2.2076
C3	2.4704	1.5495		1.5569	2.4447	2.1788	2.2134	1.0917	1.0918	2.1865	2.2163	3.4066	2.9513	2.8404	3.4148
C4	1.5423	2.4799	1.5569		2.4236	3.0349	3.3801	2.1911	2.2116	1.0930	1.0913	2.2075	2.1765	2.7867	3.4057
C5	1.5342	1.5361	2.4447	2.4236		2.1577	2.2081	3.0313	3.3300	2.9155	3.3595	2.2089	2.1583	1.0950	1.0922
H6	2.7940	1.0936	2.1788	3.0349	2.1577		1.7574	3.0156	2.3605	3.9302	3.5895	3.8416	2.7154	3.0497	2.4393
H7	3.3790	1.0915	2.2134	3.3801	2.2081	1.7574		2.3922	2.7980	3.8706	4.2488	4.2667	3.8201	2.4593	2.7002
H8	3.2470	2.1874	1.0917	2.1911	3.0313	3.0156	2.3922		1.7492	2.3139	2.8946	4.0215	3.9198	3.0535	4.0505
H9	3.2018	2.1975	1.0918	2.2116	3.3300	2.3605	2.7980	1.7492		2.9581	2.3857	4.1912	3.3756	3.8782	4.1762
H10	2.1709	3.1668	2.1865	1.0930	2.9155	3.9302	3.8706	2.3139	2.9581		1.7516	2.4044	3.0378	2.8686	3.9479
H11	2.2025	3.2940	2.2163	1.0913	3.3595	3.5895	4.2488	2.8946	2.3857	1.7516		2.7453	2.4100	3.8433	4.2344
H12	1.0916	3.3877	3.4066	2.2075	2.2089	3.8416	4.2667	4.0215	4.1912	2.4044	2.7453		1.7603	2.4710	2.6889
H13	1.0944	2.7640	2.9513	2.1765	2.1583	2.7154	3.8201	3.9198	3.3756	3.0378	2.4100	1.7603		3.0535	2.4613
H14	2.1648	2.1694	2.8404	2.7867	1.0950	3.0497	2.4593	3.0535	3.8782	2.8686	3.8433	2.4710	3.0535		1.7627
H15	2.2098	2.2076	3.4148	3.4057	1.0922	2.4393	2.7002	4.0505	4.1762	3.9479	4.2344	2.6889	2.4613	1.7627

picture of Cyclopentane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.706	C1	C4	H10	109.753
C1	C4	H11	112.374	C1	C5	C2	103.060
C1	C5	H14	109.720	C1	C5	H15	113.504
C2	C3	C4	105.941	C2	C3	H8	110.631
C2	C3	H9	111.434	C2	C5	H14	109.943
C2	C5	H15	113.181	C3	C2	C5	104.798
C3	C2	H6	109.840	C3	C2	H7	112.728
C3	C4	H10	109.970	C3	C4	H11	112.434
C4	C1	C5	103.956	C4	C1	H12	112.757
C4	C1	H13	110.111	C4	C3	H8	110.403
C4	C3	H9	112.033	C5	C1	H12	113.466
C5	C1	H13	109.250	C5	C2	H6	109.105
C5	C2	H7	113.263	H6	C2	H7	107.074
H8	C3	H9	106.468	H10	C4	H11	106.625
H12	C1	H13	107.271	H14	C5	H15	107.390

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.234
2	C	-0.241
3	C	-0.248
4	C	-0.248
5	C	-0.228
6	H	0.116
7	H	0.125
8	H	0.120
9	H	0.120
10	H	0.119
11	H	0.121
12	H	0.126
13	H	0.113
14	H	0.111
15	H	0.128

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

	x	y	z	Total
	0.007	-0.010	0.001	0.012
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.243	0.005	-0.001
y	0.005	-34.247	-0.033
z	-0.001	-0.033	-32.985

Traceless
	x	y	z
x	-0.626	0.005	-0.001
y	0.005	-0.634	-0.033
z	-0.001	-0.033	1.260

Polar
3z²-r²	2.520
x²-y²	0.005
xy	0.005
xz	-0.001
yz	-0.033

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

	x	y	z
x	8.863	-0.002	0.001
y	-0.002	8.864	0.023
z	0.001	0.023	7.791

<r²> (average value of r²) Å²

<r²>	116.194
(<r²>)^1/2	10.779

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: B3LYP/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 ()

	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 C5H10 (Cyclopentane)

using model chemistry: B3LYP/TZVP

States and conformations

Conformer 1 (C1)

Conformer 2 ()

All results from a given calculation for C₅H₁₀ (Cyclopentane)