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	hartrees
Energy at 0K	-593.548781
Energy at 298.15K	-593.560417
HF Energy	-592.727249
Nuclear repulsion energy	302.055372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3010	58.35
2	A	3153	2997	11.52
3	A	3148	2991	3.31
4	A	3137	2981	15.63
5	A	3105	2950	37.65
6	A	3093	2939	33.03
7	A	3092	2939	25.85
8	A	3084	2931	11.07
9	A	3082	2928	5.98
10	A	2677	2543	10.76
11	A	1559	1482	1.63
12	A	1536	1459	8.76
13	A	1533	1456	5.13
14	A	1521	1445	1.67
15	A	1384	1315	11.50
16	A	1371	1303	0.61
17	A	1359	1292	0.21
18	A	1352	1285	2.03
19	A	1317	1252	11.77
20	A	1307	1242	3.80
21	A	1280	1217	2.60
22	A	1258	1196	4.85
23	A	1224	1163	1.02
24	A	1204	1144	4.54
25	A	1148	1091	0.74
26	A	1086	1032	1.04
27	A	1015	965	0.40
28	A	1001	951	0.17
29	A	985	936	3.31
30	A	967	919	0.10
31	A	917	872	2.04
32	A	894	850	5.82
33	A	847	805	4.90
34	A	832	791	0.93
35	A	763	725	1.10
36	A	625	594	0.54
37	A	476	452	0.67
38	A	382	363	0.71
39	A	253	240	3.57
40	A	189	179	22.94
41	A	174	165	0.32
42	A	43	41	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-2.571	1.213	-0.711
H2	-2.234	1.132	1.013
C3	-1.900	0.778	0.033
H4	-2.471	-1.156	-0.859
H5	-2.363	-1.184	0.895
C6	-1.901	-0.775	-0.008
H7	-0.139	-1.385	-1.143
H8	-0.191	-2.098	0.474
C9	-0.419	-1.196	-0.101
H10	-0.184	2.155	0.241
H11	-0.213	1.241	-1.276
C12	-0.438	1.188	-0.205
H13	0.293	0.070	1.497
C14	0.344	0.029	0.403
H15	2.460	1.086	0.484
S16	2.093	-0.076	-0.084

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7593	1.0932	2.3763	2.8930	2.2128	3.5853	4.2466	3.2883	2.7374	2.4246	2.1928	3.7928	3.3382	5.1726	4.8798
H2	1.7593		1.0943	2.9664	2.3228	2.1887	3.9214	3.8595	3.1556	2.4172	3.0551	2.1707	2.7829	2.8696	4.7235	4.6246
C3	1.0932	1.0943		2.2055	2.1923	1.5534	3.0273	3.3740	2.4717	2.2096	2.1844	1.5368	2.7294	2.3942	4.3935	4.0849
H4	2.3763	2.9664	2.2055		1.7573	1.0930	2.3605	2.8035	2.1880	4.1718	3.3192	3.1713	3.8328	3.3044	5.5807	4.7537
H5	2.8930	2.3228	2.1923	1.7573		1.0935	3.0237	2.3934	2.1844	4.0401	3.9004	3.2469	2.9978	3.0066	5.3464	4.6952
C6	2.2128	2.1887	1.5534	1.0930	1.0935		2.1835	2.2149	1.5438	3.4048	2.9188	2.4562	2.7910	2.4195	4.7669	4.0556
H7	3.5853	3.9214	3.0273	2.3605	3.0237	2.1835		1.7686	1.0961	3.8012	2.6303	2.7552	3.0455	2.1500	3.9381	2.7958
H8	4.2466	3.8595	3.3740	2.8035	2.3934	2.2149	1.7686		1.0932	4.2591	3.7698	3.3646	2.4455	2.1940	4.1437	3.1017
C9	3.2883	3.1556	2.4717	2.1880	2.1844	1.5438	1.0961	1.0932		3.3768	2.7137	2.3869	2.1593	1.5284	3.7202	2.7506
H10	2.7374	2.4172	2.2096	4.1718	4.0401	3.4048	3.8012	4.2591	3.3768		1.7713	1.0945	2.4800	2.1967	2.8617	3.2043
H11	2.4246	3.0551	2.1844	3.3192	3.9004	2.9188	2.6303	3.7698	2.7137	1.7713		1.0954	3.0522	2.1445	3.2040	2.9110
C12	2.1928	2.1707	1.5368	3.1713	3.2469	2.4562	2.7552	3.3646	2.3869	1.0945	1.0954		2.1634	1.5249	2.9801	2.8318
H13	3.7928	2.7829	2.7294	3.8328	2.9978	2.7910	3.0455	2.4455	2.1593	2.4800	3.0522	2.1634		1.0960	2.5995	2.4010
C14	3.3382	2.8696	2.3942	3.3044	3.0066	2.4195	2.1500	2.1940	1.5284	2.1967	2.1445	1.5249	1.0960		2.3671	1.8190
H15	5.1726	4.7235	4.3935	5.5807	5.3464	4.7669	3.9381	4.1437	3.7202	2.8617	3.2040	2.9801	2.5995	2.3671		1.3448
S16	4.8798	4.6246	4.0849	4.7537	4.6952	4.0556	2.7958	3.1017	2.7506	3.2043	2.9110	2.8318	2.4010	1.8190	1.3448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.080	H1	C3	C6	112.298
H1	C3	C12	111.870	H2	C3	C6	110.309
H2	C3	C12	110.044	C3	C6	H4	111.716
C3	C6	H5	110.639	C3	C6	C9	105.889
C3	C12	H10	113.152	C3	C12	H11	111.059
C3	C12	C14	102.880	H4	C6	H5	106.972
H4	C6	C9	111.000	H5	C6	C9	110.685
C6	C3	C12	105.277	C6	C9	H7	110.459
C6	C9	H8	113.156	C6	C9	C14	103.909
H7	C9	H8	107.779	H7	C9	C14	108.900
H8	C9	C14	112.576	C9	C14	C12	102.841
C9	C14	H13	109.627	C9	C14	S16	110.214
H10	C12	H11	107.963	H10	C12	C14	112.962
H11	C12	C14	108.744	C12	C14	H13	110.191
C12	C14	S16	115.458	H13	C14	S16	108.348
C14	S16	H15	95.698

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)