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	hartrees
Energy at 0K	-590.329761
Energy at 298.15K	-590.341412
HF Energy	-589.753230
Nuclear repulsion energy	299.061366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3023	46.74
2	A	3163	3009	9.15
3	A	3158	3004	2.22
4	A	3144	2991	10.29
5	A	3117	2965	21.96
6	A	3111	2959	20.07
7	A	3104	2953	24.02
8	A	3099	2948	7.39
9	A	3096	2945	8.13
10	A	2774	2639	10.59
11	A	1604	1526	0.80
12	A	1586	1509	7.88
13	A	1584	1506	3.08
14	A	1575	1498	1.18
15	A	1411	1342	8.19
16	A	1404	1335	0.77
17	A	1387	1320	0.40
18	A	1377	1310	1.45
19	A	1358	1292	0.24
20	A	1338	1273	12.30
21	A	1314	1250	3.25
22	A	1272	1210	5.18
23	A	1244	1183	1.48
24	A	1227	1167	2.93
25	A	1108	1054	1.07
26	A	1060	1008	1.95
27	A	1025	975	1.20
28	A	998	949	0.62
29	A	962	915	0.32
30	A	940	894	2.63
31	A	892	849	5.19
32	A	877	835	1.54
33	A	837	796	1.80
34	A	834	793	1.68
35	A	765	728	1.96
36	A	642	611	0.62
37	A	475	452	0.34
38	A	376	358	1.51
39	A	260	248	4.03
40	A	219	208	23.37
41	A	165	157	0.64
42	A	38	36	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-2.580	1.221	-0.740
H2	-2.262	1.149	1.004
C3	-1.924	0.795	0.025
H4	-2.500	-1.166	-0.858
H5	-2.378	-1.179	0.911
C6	-1.929	-0.785	-0.006
H7	-0.150	-1.387	-1.152
H8	-0.206	-2.121	0.471
C9	-0.425	-1.217	-0.104
H10	-0.186	2.168	0.264
H11	-0.205	1.255	-1.268
C12	-0.434	1.207	-0.198
H13	0.290	0.059	1.508
C14	0.357	0.023	0.415
H15	2.500	1.075	0.478
S16	2.113	-0.076	-0.088

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7744	1.0940	2.3906	2.9200	2.2325	3.5881	4.2743	3.3151	2.7632	2.4335	2.2133	3.8261	3.3754	5.2262	4.9125
H2	1.7744		1.0951	2.9805	2.3335	2.2074	3.9426	3.8995	3.1941	2.4280	3.0674	2.1886	2.8206	2.9113	4.7920	4.6733
C3	1.0940	1.0951		2.2263	2.2113	1.5802	3.0484	3.4137	2.5121	2.2272	2.1996	1.5613	2.7643	2.4391	4.4558	4.1314
H4	2.3906	2.9805	2.2263		1.7729	1.0939	2.3790	2.8182	2.2084	4.2103	3.3610	3.2143	3.8577	3.3462	5.6397	4.8023
H5	2.9200	2.3335	2.2113	1.7729		1.0944	3.0434	2.4075	2.2010	4.0530	3.9238	3.2711	3.0014	3.0285	5.3910	4.7312
C6	2.2325	2.2074	1.5802	1.0939	1.0944		2.2004	2.2322	1.5680	3.4394	2.9541	2.4975	2.8159	2.4610	4.8280	4.1048
H7	3.5881	3.9426	3.0484	2.3790	3.0434	2.2004		1.7827	1.0969	3.8267	2.6447	2.7780	3.0594	2.1680	3.9670	2.8232
H8	4.2743	3.8995	3.4137	2.8182	2.4075	2.2322	1.7827		1.0938	4.2940	3.7977	3.4018	2.4644	2.2177	4.1874	3.1422
C9	3.3151	3.1941	2.5121	2.2084	2.2010	1.5680	1.0969	1.0938		3.4133	2.7411	2.4254	2.1767	1.5553	3.7612	2.7829
H10	2.7632	2.4280	2.2272	4.2103	4.0530	3.4394	3.8267	4.2940	3.4133		1.7841	1.0950	2.4942	2.2176	2.9084	3.2324
H11	2.4335	3.0674	2.1996	3.3610	3.9238	2.9541	2.6447	3.7977	2.7411	1.7841		1.0960	3.0629	2.1598	3.2247	2.9218
C12	2.2133	2.1886	1.5613	3.2143	3.2711	2.4975	2.7780	3.4018	2.4254	1.0950	1.0960		2.1794	1.5496	3.0140	2.8542
H13	3.8261	2.8206	2.7643	3.8577	3.0014	2.8159	3.0594	2.4644	2.1767	2.4942	3.0629	2.1794		1.0958	2.6413	2.4269
C14	3.3754	2.9113	2.4391	3.3462	3.0285	2.4610	2.1680	2.2177	1.5553	2.2176	2.1598	1.5496	1.0958		2.3879	1.8295
H15	5.2262	4.7920	4.4558	5.6397	5.3910	4.8280	3.9670	4.1874	3.7612	2.9084	3.2247	3.0140	2.6413	2.3879		1.3395
S16	4.9125	4.6733	4.1314	4.8023	4.7312	4.1048	2.8232	3.1422	2.7829	3.2324	2.9218	2.8542	2.4269	1.8295	1.3395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	108.301	H1	C3	C6	111.908
H1	C3	C12	111.724	H2	C3	C6	109.867
H2	C3	C12	109.706	C3	C6	H4	111.423
C3	C6	H5	110.216	C3	C6	C9	105.871
C3	C12	H10	112.780	C3	C12	H11	110.522
C3	C12	C14	103.267	H4	C6	H5	108.224
H4	C6	C9	110.862	H5	C6	C9	110.252
C6	C3	C12	105.309	C6	C9	H7	110.065
C6	C9	H8	112.771	C6	C9	C14	103.989
H7	C9	H8	108.934	H7	C9	C14	108.419
H8	C9	C14	112.514	C9	C14	C12	102.730
C9	C14	H13	109.153	C9	C14	S16	110.342
H10	C12	H11	109.030	H10	C12	C14	112.840
H11	C12	C14	108.229	C12	C14	H13	109.758
C12	C14	S16	115.021	H13	C14	S16	109.560
C14	S16	H15	96.570

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: MP2/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: MP2/3-21G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)