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	hartrees
Energy at 0K	-196.292925
Energy at 298.15K	-196.304571
HF Energy	-196.078166
Nuclear repulsion energy	187.403524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	2989	105.99
2	A	3135	2975	21.04
3	A	3134	2975	26.91
4	A	3128	2970	11.64
5	A	3119	2961	29.74
6	A	3097	2940	47.13
7	A	3082	2926	48.71
8	A	3081	2924	3.49
9	A	3075	2918	36.92
10	A	3071	2915	21.21
11	A	1574	1494	0.06
12	A	1547	1469	2.78
13	A	1547	1469	1.14
14	A	1541	1462	3.50
15	A	1535	1457	0.10
16	A	1388	1317	0.37
17	A	1385	1315	0.46
18	A	1379	1309	0.06
19	A	1358	1289	0.54
20	A	1334	1267	0.00
21	A	1311	1245	0.96
22	A	1268	1203	0.19
23	A	1258	1194	0.62
24	A	1234	1171	0.35
25	A	1209	1148	0.01
26	A	1077	1022	0.02
27	A	1062	1008	0.00
28	A	1024	972	0.46
29	A	989	939	1.11
30	A	930	883	1.49
31	A	924	877	1.43
32	A	903	858	0.38
33	A	890	844	0.49
34	A	841	798	0.23
35	A	786	746	0.85
36	A	623	591	0.16
37	A	557	528	1.05
38	A	273	259	0.00
39	A	27	26	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.020	-0.734	-0.252
C2	0.357	1.235	-0.143
C3	1.305	0.014	0.001
C4	0.382	-1.228	0.140
C5	-1.034	0.713	0.253
H6	0.334	1.570	-1.186
H7	0.676	2.090	0.459
H8	1.954	0.115	0.876
H9	1.963	-0.074	-0.867
H10	0.368	-1.570	1.181
H11	0.719	-2.073	-0.467
H12	-1.822	-1.350	0.166
H13	-1.134	-0.744	-1.343
H14	-1.143	0.720	1.344
H15	-1.850	1.313	-0.162

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4053	2.4551	1.5375	1.5331	2.8315	3.3705	3.2920	3.1168	2.1628	2.2052	1.0940	1.0968	2.1629	2.2108
C2	2.4053		1.5528	2.4795	1.5377	1.0954	1.0937	2.2010	2.1951	3.1017	3.3435	3.3948	2.7522	2.1746	2.2084
C3	2.4551	1.5528		1.5530	2.4543	2.1851	2.2173	1.0938	1.0938	2.1852	2.2172	3.4149	2.8854	2.8801	3.4157
C4	1.5375	2.4795	1.5530		2.4059	3.0971	3.3466	2.1942	2.2016	1.0953	1.0937	2.2077	2.1753	2.7518	3.3957
C5	1.5331	1.5377	2.4543	2.4059		2.1629	2.2057	3.1106	3.2956	2.8355	3.3699	2.2102	2.1630	1.0968	1.0941
H6	2.8315	1.0954	2.1851	3.0971	2.1629		1.7587	2.9988	2.3363	3.9323	3.7333	3.8736	2.7447	3.0511	2.4263
H7	3.3705	1.0937	2.2173	3.3466	2.2057	1.7587		2.3893	2.8459	3.7433	4.2652	4.2617	3.8148	2.4440	2.7153
H8	3.2920	2.2010	1.0938	2.1942	3.1106	2.9988	2.3893		1.7535	2.3336	2.8486	4.1118	3.8977	3.1905	4.1210
H9	3.1168	2.1951	1.0938	2.2016	3.2956	2.3363	2.8459	1.7535		2.9962	2.3883	4.1260	3.2039	3.8953	4.1186
H10	2.1628	3.1017	2.1852	1.0953	2.8355	3.9323	3.7433	2.3336	2.9962		1.7584	2.4237	3.0506	2.7485	3.8771
H11	2.2052	3.3435	2.2172	1.0937	3.3699	3.7333	4.2652	2.8486	2.3883	1.7584		2.7167	2.4427	3.8145	4.2612
H12	1.0940	3.3948	3.4149	2.2077	2.2102	3.8736	4.2617	4.1118	4.1260	2.4237	2.7167		1.7657	2.4766	2.6831
H13	1.0968	2.7522	2.8854	2.1753	2.1630	2.7447	3.8148	3.8977	3.2039	3.0506	2.4427	1.7657		3.0598	2.4772
H14	2.1629	2.1746	2.8801	2.7518	1.0968	3.0511	2.4440	3.1905	3.8953	2.7485	3.8145	2.4766	3.0598		1.7662
H15	2.2108	2.2084	3.4157	3.3957	1.0941	2.4263	2.7153	4.1210	4.1186	3.8771	4.2612	2.6831	2.4772	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.193	C1	C4	H10	109.310
C1	C4	H11	112.793	C1	C5	C2	103.121
C1	C5	H14	109.537	C1	C5	H15	113.549
C2	C3	C4	105.944	C2	C3	H8	111.352
C2	C3	H9	110.882	C2	C5	H14	110.139
C2	C5	H15	113.013	C3	C2	C5	105.147
C3	C2	H6	109.997	C3	C2	H7	112.670
C3	C4	H10	110.000	C3	C4	H11	112.649
C4	C1	C5	103.168	C4	C1	H12	112.973
C4	C1	H13	110.211	C4	C3	H8	110.799
C4	C3	H9	111.385	C5	C1	H12	113.499
C5	C1	H13	109.548	C5	C2	H6	109.304
C5	C2	H7	112.813	H6	C2	H7	106.904
H8	C3	H9	106.558	H10	C4	H11	106.891
H12	C1	H13	107.409	H14	C5	H15	107.441

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: B2PLYP/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
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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
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Number	Element	Mulliken
1	C	-0.288
2	C	-0.293
3	C	-0.294
4	C	-0.293
5	C	-0.288
6	H	0.145
7	H	0.147
8	H	0.148
9	H	0.148
10	H	0.146
11	H	0.147
12	H	0.146
13	H	0.142
14	H	0.142
15	H	0.146

	x	y	z	Total
	0.003	-0.000	0.000	0.003
CHELPG
AIM
ESP

	x	y	z
x	7.576	-0.000	0.000
y	-0.000	7.585	-0.008
z	0.000	-0.008	6.948

<r²>	115.672
(<r²>)^1/2	10.755

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)