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	hartrees
Energy at 0K	-194.232471
Energy at 298.15K	-194.243890
HF Energy	-194.232471
Nuclear repulsion energy	184.765573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3469	3096	12.51
2	A	3461	3088	0.72
3	A	3460	3088	0.66
4	A	3454	3082	0.41
5	A	3453	3081	0.51
6	A	3355	2994	2.24
7	A	3348	2988	5.55
8	A	3348	2988	4.64
9	A	3346	2986	3.96
10	A	3345	2985	3.85
11	A	1696	1514	0.06
12	A	1679	1498	0.16
13	A	1678	1498	0.28
14	A	1670	1490	0.45
15	A	1670	1490	0.34
16	A	1494	1333	1.58
17	A	1493	1332	1.59
18	A	1474	1316	0.01
19	A	1443	1288	0.24
20	A	1429	1276	0.00
21	A	1387	1238	0.66
22	A	1347	1202	0.60
23	A	1340	1196	0.20
24	A	1316	1175	0.45
25	A	1299	1159	0.02
26	A	1163	1038	0.03
27	A	1140	1018	0.01
28	A	1093	975	0.47
29	A	1065	950	0.77
30	A	993	886	1.09
31	A	990	883	1.00
32	A	954	851	0.04
33	A	922	823	1.07
34	A	879	784	0.36
35	A	827	738	1.78
36	A	668	596	0.14
37	A	592	528	3.13
38	A	237	212	0.00
39	A	21	18	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.990	0.824	-0.227
C2	-0.280	-1.277	-0.146
C3	-1.320	-0.109	0.013
C4	-0.483	1.220	0.122
C5	1.103	-0.659	0.238
H6	-0.254	-1.616	-1.195
H7	-0.535	-2.146	0.481
H8	-1.934	-0.251	0.917
H9	-2.005	-0.078	-0.849
H10	-0.529	1.610	1.152
H11	-0.867	2.005	-0.550
H12	1.727	1.480	0.265
H13	1.149	0.885	-1.317
H14	1.243	-0.698	1.332
H15	1.946	-1.189	-0.236

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4562	2.5024	1.5639	1.5591	2.9050	3.4133	3.3186	3.1890	2.1968	2.2233	1.1024	1.1032	2.1938	2.2292
C2	2.4562		1.5725	2.5195	1.5625	1.1028	1.1022	2.2185	2.2159	3.1753	3.3582	3.4347	2.8437	2.1998	2.2289
C3	2.5024	1.5725		1.5741	2.4951	2.2064	2.2335	1.1022	1.1021	2.2081	2.2337	3.4453	2.9753	2.9422	3.4488
C4	1.5639	2.5195	1.5741		2.4618	3.1351	3.3859	2.2142	2.2237	1.1026	1.1022	2.2292	2.2009	2.8501	3.4395
C5	1.5591	1.5625	2.4951	2.4618		2.1938	2.2254	3.1390	3.3441	2.9411	3.4058	2.2290	2.1925	1.1032	1.1025
H6	2.9050	1.1028	2.2064	3.1351	2.1938		1.7810	3.0247	2.3561	3.9990	3.7282	3.9550	2.8704	3.0777	2.4378
H7	3.4133	1.1022	2.2335	3.3859	2.2254	1.7810		2.3962	2.8659	3.8158	4.2903	4.2795	3.9063	2.4457	2.7536
H8	3.3186	2.2185	1.1022	2.2142	3.1390	3.0247	2.3962		1.7765	2.3434	2.8950	4.1017	3.9734	3.2354	4.1549
H9	3.1890	2.2159	1.1021	2.2237	3.3441	2.3561	2.8659	1.7765		3.0054	2.3922	4.1946	3.3308	3.9618	4.1499
H10	2.1968	3.1753	2.2081	1.1026	2.9411	3.9990	3.8158	2.3434	3.0054		1.7797	2.4276	3.0720	2.9158	3.9859
H11	2.2233	3.3582	2.2337	1.1022	3.4058	3.7282	4.2903	2.8950	2.3922	1.7797		2.7682	2.4297	3.9115	4.2673
H12	1.1024	3.4347	3.4453	2.2292	2.2290	3.9550	4.2795	4.1017	4.1946	2.4276	2.7682		1.7858	2.4738	2.7251
H13	1.1032	2.8437	2.9753	2.2009	2.1925	2.8704	3.9063	3.9734	3.3308	3.0720	2.4297	1.7858		3.0875	2.4714
H14	2.1938	2.1998	2.9422	2.8501	1.1032	3.0777	2.4457	3.2354	3.9618	2.9158	3.9115	2.4738	3.0875		1.7866
H15	2.2292	2.2289	3.4488	3.4395	1.1025	2.4378	2.7536	4.1549	4.1499	3.9859	4.2673	2.7251	2.4714	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.772	C1	C4	H10	109.730
C1	C4	H11	111.841	C1	C5	C2	103.782
C1	C5	H14	109.787	C1	C5	H15	112.633
C2	C3	C4	106.394	C2	C3	H8	110.856
C2	C3	H9	110.660	C2	C5	H14	110.029
C2	C5	H15	112.368	C3	C2	C5	105.476
C3	C2	H6	109.876	C3	C2	H7	112.038
C3	C4	H10	109.910	C3	C4	H11	111.946
C4	C1	C5	104.051	C4	C1	H12	112.296
C4	C1	H13	110.019	C4	C3	H8	110.409
C4	C3	H9	111.158	C5	C1	H12	112.621
C5	C1	H13	109.685	C5	C2	H6	109.585
C5	C2	H7	112.109	H6	C2	H7	107.745
H8	C3	H9	107.406	H10	C4	H11	107.643
H12	C1	H13	108.124	H14	C5	H15	108.192

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: B3LYP/STO-3G

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	-0.133
2	C	-0.134
3	C	-0.136
4	C	-0.134
5	C	-0.132
6	H	0.066
7	H	0.067
8	H	0.067
9	H	0.067
10	H	0.066
11	H	0.067
12	H	0.068
13	H	0.066
14	H	0.066
15	H	0.068

	x	y	z	Total
	0.001	0.000	0.000	0.001
CHELPG
AIM
ESP

	x	y	z
x	4.075	0.001	-0.001
y	0.001	4.080	0.003
z	-0.001	0.003	3.756

<r²>	117.216
(<r²>)^1/2	10.827

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)