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	hartrees
Energy at 0K	-43.526074
Energy at 298.15K	-43.537530
HF Energy	-43.069212
Nuclear repulsion energy	132.113272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3041	155.45
2	A	3133	3028	22.35
3	A	3126	3021	3.00
4	A	3112	3007	9.13
5	A	3081	2978	19.48
6	A	3064	2961	53.17
7	A	3054	2951	95.83
8	A	3051	2948	39.88
9	A	3046	2943	8.85
10	A	2518	2433	50.30
11	A	1539	1487	1.18
12	A	1523	1471	5.18
13	A	1518	1467	2.34
14	A	1507	1457	2.97
15	A	1399	1352	5.54
16	A	1381	1334	0.13
17	A	1369	1323	1.32
18	A	1350	1305	2.36
19	A	1312	1268	3.22
20	A	1300	1256	16.38
21	A	1287	1244	1.14
22	A	1243	1201	5.43
23	A	1207	1166	1.55
24	A	1190	1150	5.05
25	A	1124	1086	0.41
26	A	1068	1032	1.79
27	A	1006	972	0.76
28	A	991	957	0.82
29	A	957	925	3.94
30	A	938	907	1.04
31	A	887	857	4.10
32	A	860	831	6.73
33	A	828	800	3.89
34	A	807	780	5.11
35	A	759	733	4.40
36	A	626	605	0.63
37	A	456	440	0.49
38	A	354	342	1.78
39	A	238	230	4.01
40	A	169	164	27.10
41	A	149	144	1.11
42	A	58	56	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-2.643	1.254	-0.723
H2	-2.312	1.122	1.041
C3	-1.968	0.799	0.033
H4	-2.458	-1.128	-1.006
H5	-2.530	-1.239	0.784
C6	-1.969	-0.794	-0.066
H7	-0.108	-1.541	-1.059
H8	-0.279	-2.105	0.646
C9	-0.443	-1.247	-0.039
H10	-0.228	2.205	0.302
H11	-0.235	1.317	-1.272
C12	-0.464	1.234	-0.187
H13	0.324	0.099	1.537
C14	0.343	0.035	0.426
H15	2.584	1.102	0.496
S16	2.180	-0.078	-0.110

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7991	1.1114	2.4068	2.9161	2.2545	3.7884	4.3299	3.4003	2.7900	2.4705	2.2443	3.9050	3.4241	5.3693	5.0411
H2	1.7991		1.1124	3.0454	2.3854	2.2390	4.0441	3.8343	3.2046	2.4614	3.1142	2.2211	2.8709	2.9339	4.9257	4.7894
C3	1.1114	1.1124		2.2441	2.2439	1.5961	3.1820	3.4147	2.5523	2.2526	2.2302	1.5809	2.8294	2.4654	4.5851	4.2417
H4	2.4068	3.0454	2.2441		1.7950	1.1116	2.3865	2.9038	2.2381	4.2186	3.3156	3.1987	3.9645	3.3549	5.7149	4.8396
H5	2.9161	2.3854	2.2439	1.7950		1.1115	3.0580	2.4154	2.2433	4.1705	4.0035	3.3658	3.2408	3.1636	5.6318	4.9325
C6	2.2545	2.2390	1.5961	1.1116	1.1115		2.2373	2.2540	1.5915	3.4869	2.9860	2.5284	2.9367	2.5052	4.9638	4.2103
H7	3.7884	4.0441	3.1820	2.3865	3.0580	2.2373		1.8039	1.1126	3.9875	2.8685	2.9306	3.1011	2.2125	4.0813	2.8773
H8	4.3299	3.8343	3.4147	2.9038	2.4154	2.2540	1.8039		1.1105	4.3240	3.9228	3.4462	2.4524	2.2398	4.3019	3.2750
C9	3.4003	3.2046	2.5523	2.2381	2.2433	1.5915	1.1126	1.1105		3.4754	2.8521	2.4853	2.2104	1.5747	3.8692	2.8727
H10	2.7900	2.4614	2.2526	4.2186	4.1705	3.4869	3.9875	4.3240	3.4754		1.8075	1.1122	2.5037	2.2471	3.0269	3.3440
H11	2.4705	3.1142	2.2302	3.3156	4.0035	2.9860	2.8685	3.9228	2.8521	1.8075		1.1124	3.1128	2.2046	3.3347	3.0215
C12	2.2443	2.2211	1.5809	3.1987	3.3658	2.5284	2.9306	3.4462	2.4853	1.1122	1.1124		2.2096	1.5696	3.1260	2.9524
H13	3.9050	2.8709	2.8294	3.9645	3.2408	2.9367	3.1011	2.4524	2.2104	2.5037	3.1128	2.2096		1.1132	2.6828	2.4875
C14	3.4241	2.9339	2.4654	3.3549	3.1636	2.5052	2.2125	2.2398	1.5747	2.2471	2.2046	1.5696	1.1132		2.4827	1.9165
H15	5.3693	4.9257	4.5851	5.7149	5.6318	4.9638	4.0813	4.3019	3.8692	3.0269	3.3347	3.1260	2.6828	2.4827		1.3872
S16	5.0411	4.7894	4.2417	4.8396	4.9325	4.2103	2.8773	3.2750	2.8727	3.3440	3.0215	2.9524	2.4875	1.9165	1.3872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	108.001	H1	C3	C6	111.497
H1	C3	C12	111.757	H2	C3	C6	110.235
H2	C3	C12	109.887	C3	C6	H4	110.673
C3	C6	H5	110.663	C3	C6	C9	106.395
C3	C12	H10	112.365	C3	C12	H11	110.590
C3	C12	C14	102.989	H4	C6	H5	107.692
H4	C6	C9	110.522	H5	C6	C9	110.928
C6	C3	C12	105.469	C6	C9	H7	110.400
C6	C9	H8	111.824	C6	C9	C14	104.597
H7	C9	H8	108.467	H7	C9	C14	109.631
H8	C9	C14	111.887	C9	C14	C12	104.449
C9	C14	H13	109.439	C9	C14	S16	110.356
H10	C12	H11	108.681	H10	C12	C14	112.729
H11	C12	C14	109.388	C12	C14	H13	109.722
C12	C14	S16	115.398	H13	C14	S16	107.391
C14	S16	H15	96.115

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: MP2/CEP-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/CEP-31G

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)