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	hartrees
Energy at 0K	-593.530756
Energy at 298.15K	-593.542439
HF Energy	-592.689733
Nuclear repulsion energy	302.444992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3014	55.08
2	A	3206	3002	10.39
3	A	3200	2997	3.27
4	A	3191	2988	14.28
5	A	3153	2953	34.82
6	A	3142	2943	31.60
7	A	3142	2942	20.74
8	A	3134	2935	10.63
9	A	3131	2932	7.20
10	A	2819	2640	12.43
11	A	1574	1474	0.32
12	A	1551	1453	5.21
13	A	1548	1450	1.50
14	A	1537	1439	0.30
15	A	1403	1313	6.19
16	A	1392	1304	0.34
17	A	1375	1287	0.45
18	A	1367	1281	1.41
19	A	1329	1245	5.69
20	A	1322	1238	11.97
21	A	1293	1211	1.65
22	A	1270	1189	5.76
23	A	1233	1155	0.55
24	A	1210	1134	4.39
25	A	1159	1085	0.90
26	A	1095	1025	0.74
27	A	1021	957	0.70
28	A	1007	943	0.15
29	A	991	928	2.21
30	A	974	912	0.24
31	A	925	866	1.21
32	A	910	852	5.13
33	A	857	803	4.80
34	A	841	788	0.55
35	A	769	721	0.92
36	A	629	589	0.46
37	A	475	445	0.43
38	A	383	359	1.00
39	A	258	242	4.90
40	A	203	190	18.09
41	A	174	163	0.63
42	A	41	38	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	-2.572	1.219	-0.698
H2	-2.221	1.134	1.017
C3	-1.897	0.781	0.037
H4	-2.488	-1.154	-0.837
H5	-2.351	-1.172	0.909
C6	-1.904	-0.770	-0.001
H7	-0.160	-1.366	-1.158
H8	-0.198	-2.105	0.441
C9	-0.427	-1.195	-0.113
H10	-0.178	2.150	0.229
H11	-0.222	1.231	-1.277
C12	-0.437	1.185	-0.207
H13	0.275	0.061	1.484
C14	0.345	0.022	0.394
H15	2.451	1.104	0.433
S16	2.099	-0.077	-0.075

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7527	1.0896	2.3788	2.8894	2.2110	3.5656	4.2405	3.2820	2.7309	2.4204	2.1906	3.7698	3.3369	5.1500	4.8871
H2	1.7527		1.0909	2.9572	2.3129	2.1824	3.9030	3.8623	3.1499	2.4138	3.0444	2.1641	2.7573	2.8652	4.7087	4.6177
C3	1.0896	1.0909		2.2038	2.1865	1.5515	3.0097	3.3734	2.4677	2.2065	2.1766	1.5347	2.7083	2.3943	4.3786	4.0891
H4	2.3788	2.9572	2.2038		1.7507	1.0895	2.3598	2.7893	2.1846	4.1703	3.3197	3.1738	3.8078	3.3055	5.5771	4.7728
H5	2.8894	2.3129	2.1865	1.7507		1.0901	3.0188	2.3927	2.1788	4.0280	3.8846	3.2351	2.9584	2.9939	5.3360	4.6878
C6	2.2110	2.1824	1.5515	1.0895	1.0901		2.1770	2.2110	1.5414	3.4003	2.9097	2.4531	2.7653	2.4176	4.7613	4.0637
H7	3.5656	3.9030	3.0097	2.3598	3.0188	2.1770		1.7625	1.0926	3.7804	2.6010	2.7367	3.0348	2.1434	3.9304	2.8173
H8	4.2405	3.8623	3.3734	2.7893	2.3927	2.2110	1.7625		1.0896	4.2607	3.7529	3.3618	2.4501	2.1962	4.1611	3.1076
C9	3.2820	3.1499	2.4677	2.1846	2.1788	1.5414	1.0926	1.0896		3.3722	2.6992	2.3821	2.1500	1.5285	3.7239	2.7628
H10	2.7309	2.4138	2.2065	4.1703	4.0280	3.4003	3.7804	4.2607	3.3722		1.7649	1.0907	2.4793	2.1976	2.8372	3.1997
H11	2.4204	3.0444	2.1766	3.3197	3.8846	2.9097	2.6010	3.7529	2.6992	1.7649		1.0921	3.0400	2.1393	3.1753	2.9225
C12	2.1906	2.1641	1.5347	3.1738	3.2351	2.4531	2.7367	3.3618	2.3821	1.0907	1.0921		2.1525	1.5251	2.9595	2.8359
H13	3.7698	2.7573	2.7083	3.8078	2.9584	2.7653	3.0348	2.4501	2.1500	2.4793	3.0400	2.1525		1.0928	2.6322	2.4037
C14	3.3369	2.8652	2.3943	3.3055	2.9939	2.4176	2.1434	2.1962	1.5285	2.1976	2.1393	1.5251	1.0928		2.3677	1.8184
H15	5.1500	4.7087	4.3786	5.5771	5.3360	4.7613	3.9304	4.1611	3.7239	2.8372	3.1753	2.9595	2.6322	2.3677		1.3326
S16	4.8871	4.6177	4.0891	4.7728	4.6878	4.0637	2.8173	3.1076	2.7628	3.1997	2.9225	2.8359	2.4037	1.8184	1.3326

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.995	H1	C3	C6	112.512
H1	C3	C12	112.063	H2	C3	C6	110.147
H2	C3	C12	109.867	C3	C6	H4	111.929
C3	C6	H5	110.515	C3	C6	C9	105.858
C3	C12	H10	113.292	C3	C12	H11	110.786
C3	C12	C14	102.982	H4	C6	H5	106.876
H4	C6	C9	111.112	H5	C6	C9	110.610
C6	C3	C12	105.282	C6	C9	H7	110.322
C6	C9	H8	113.247	C6	C9	C14	103.908
H7	C9	H8	107.738	H7	C9	C14	108.576
H8	C9	C14	112.966	C9	C14	C12	102.539
C9	C14	H13	109.072	C9	C14	S16	110.980
H10	C12	H11	107.905	H10	C12	C14	113.258
H11	C12	C14	108.518	C12	C14	H13	109.505
C12	C14	S16	115.751	H13	C14	S16	108.742
C14	S16	H15	96.201

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: MP2/6-31G**

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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All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: MP2/6-31G**

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)