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	hartrees
Energy at 0K	-593.066049
Energy at 298.15K	-593.077593
HF Energy	-592.553908
Nuclear repulsion energy	296.173002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3011	73.65
2	A	3133	2997	16.97
3	A	3128	2993	4.63
4	A	3113	2978	15.31
5	A	3095	2962	7.83
6	A	3083	2950	39.55
7	A	3070	2937	27.51
8	A	3068	2935	34.00
9	A	3066	2934	1.21
10	A	2513	2404	46.91
11	A	1587	1518	0.71
12	A	1570	1502	6.83
13	A	1567	1500	2.45
14	A	1560	1493	1.66
15	A	1410	1349	6.97
16	A	1401	1341	0.12
17	A	1384	1324	0.49
18	A	1369	1310	1.57
19	A	1352	1293	0.84
20	A	1327	1270	16.61
21	A	1308	1251	1.57
22	A	1263	1208	6.85
23	A	1239	1185	1.47
24	A	1213	1161	4.45
25	A	1133	1084	0.63
26	A	1075	1028	2.16
27	A	1028	983	0.60
28	A	1005	962	0.78
29	A	972	930	1.52
30	A	953	912	1.52
31	A	900	861	1.92
32	A	869	831	4.34
33	A	828	792	4.72
34	A	818	783	4.61
35	A	767	734	4.00
36	A	637	610	0.55
37	A	468	447	0.33
38	A	360	345	1.91
39	A	246	235	4.10
40	A	186	178	25.64
41	A	159	152	1.19
42	A	35	34	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-2.611	1.246	-0.713
H2	-2.282	1.119	1.022
C3	-1.941	0.790	0.029
H4	-2.454	-1.131	-0.961
H5	-2.482	-1.212	0.805
C6	-1.945	-0.781	-0.052
H7	-0.120	-1.480	-1.074
H8	-0.256	-2.097	0.585
C9	-0.442	-1.223	-0.053
H10	-0.214	2.176	0.276
H11	-0.226	1.278	-1.260
C12	-0.458	1.209	-0.186
H13	0.311	0.090	1.521
C14	0.329	0.031	0.424
H15	2.553	1.115	0.463
S16	2.158	-0.079	-0.102

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7704	1.0987	2.3951	2.8912	2.2328	3.7102	4.2901	3.3517	2.7554	2.4475	2.2171	3.8557	3.3782	5.2983	4.9871
H2	1.7704		1.1005	3.0046	2.3497	2.2083	3.9776	3.8259	3.1661	2.4394	3.0759	2.1899	2.8340	2.8910	4.8673	4.7337
C3	1.0987	1.1005		2.2212	2.2138	1.5725	3.1118	3.3885	2.5107	2.2287	2.2005	1.5564	2.7909	2.4258	4.5270	4.1919
H4	2.3951	3.0046	2.2212		1.7680	1.0988	2.3625	2.8555	2.2089	4.1820	3.2952	3.1722	3.9117	3.3188	5.6699	4.8077
H5	2.8912	2.3497	2.2138	1.7680		1.0991	3.0296	2.4051	2.2122	4.1113	3.9438	3.3077	3.1640	3.0969	5.5573	4.8612
C6	2.2328	2.2083	1.5725	1.0988	1.0991		2.2057	2.2346	1.5668	3.4424	2.9418	2.4882	2.8858	2.4616	4.9091	4.1633
H7	3.7102	3.9776	3.1118	2.3625	3.0296	2.2057		1.7754	1.1011	3.8985	2.7663	2.8518	3.0636	2.1744	4.0302	2.8453
H8	4.2901	3.8259	3.3885	2.8555	2.4051	2.2346	1.7754		1.0980	4.2846	3.8470	3.4012	2.4460	2.2131	4.2692	3.2207
C9	3.3517	3.1661	2.5107	2.2089	2.2122	1.5668	1.1011	1.0980		3.4228	2.7859	2.4361	2.1842	1.5478	3.8352	2.8414
H10	2.7554	2.4394	2.2287	4.1820	4.1113	3.4424	3.8985	4.2846	3.4228		1.7799	1.0994	2.4852	2.2176	2.9693	3.2942
H11	2.4475	3.0759	2.2005	3.2952	3.9438	2.9418	2.7663	3.8470	2.7859	1.7799		1.1008	3.0719	2.1680	3.2745	2.9777
C12	2.2171	2.1899	1.5564	3.1722	3.3077	2.4882	2.8518	3.4012	2.4361	1.0994	1.1008		2.1816	1.5426	3.0818	2.9168
H13	3.8557	2.8340	2.7909	3.9117	3.1640	2.8858	3.0636	2.4460	2.1842	2.4852	3.0719	2.1816		1.0990	2.6825	2.4642
C14	3.3782	2.8910	2.4258	3.3188	3.0969	2.4616	2.1744	2.2131	1.5478	2.2176	2.1680	1.5426	1.0990		2.4747	1.9061
H15	5.2983	4.8673	4.5270	5.6699	5.5573	4.9091	4.0302	4.2692	3.8352	2.9693	3.2745	3.0818	2.6825	2.4747		1.3788
S16	4.9871	4.7337	4.1919	4.8077	4.8612	4.1633	2.8453	3.2207	2.8414	3.2942	2.9777	2.9168	2.4642	1.9061	1.3788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.227	H1	C3	C6	112.199
H1	C3	C12	112.089	H2	C3	C6	110.160
H2	C3	C12	109.834	C3	C6	H4	111.272
C3	C6	H5	110.672	C3	C6	C9	106.219
C3	C12	H10	112.980	C3	C12	H11	110.640
C3	C12	C14	103.029	H4	C6	H5	107.098
H4	C6	C9	110.695	H5	C6	C9	110.941
C6	C3	C12	105.352	C6	C9	H7	110.313
C6	C9	H8	112.791	C6	C9	C14	104.433
H7	C9	H8	107.672	H7	C9	C14	109.179
H8	C9	C14	112.420	C9	C14	C12	104.048
C9	C14	H13	110.071	C9	C14	S16	110.279
H10	C12	H11	107.991	H10	C12	C14	113.072
H11	C12	C14	109.055	C12	C14	H13	110.224
C12	C14	S16	115.104	H13	C14	S16	107.095
C14	S16	H15	96.443

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)