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	hartrees
Energy at 0K	-43.589071
Energy at 298.15K	-43.600480
HF Energy	-43.084187
Nuclear repulsion energy	132.789211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3079	3006	110.55
2	A	3064	2991	21.36
3	A	3057	2984	5.15
4	A	3039	2967	15.53
5	A	3015	2943	12.82
6	A	3003	2931	45.36
7	A	2989	2917	72.45
8	A	2987	2915	42.12
9	A	2981	2909	3.45
10	A	2504	2444	30.06
11	A	1536	1500	1.58
12	A	1518	1482	5.75
13	A	1516	1479	3.26
14	A	1503	1467	3.12
15	A	1390	1357	3.31
16	A	1376	1343	0.29
17	A	1359	1327	1.25
18	A	1347	1314	2.24
19	A	1309	1278	1.59
20	A	1293	1262	16.00
21	A	1264	1234	0.81
22	A	1233	1203	6.43
23	A	1201	1172	1.50
24	A	1182	1153	5.16
25	A	1115	1088	0.41
26	A	1060	1034	1.72
27	A	996	972	0.31
28	A	983	960	0.61
29	A	950	927	2.91
30	A	933	911	0.65
31	A	878	857	3.16
32	A	845	825	4.20
33	A	810	791	3.68
34	A	791	772	4.74
35	A	749	731	2.55
36	A	611	597	0.31
37	A	451	440	0.26
38	A	350	342	1.52
39	A	236	230	3.91
40	A	157	153	24.17
41	A	147	143	0.11
42	A	40	39	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-2.220	1.311	-0.725
H2	-1.904	1.198	1.027
C3	-1.570	0.843	0.035
H4	-2.187	-1.075	-0.934
H5	-2.171	-1.147	0.846
C6	-1.640	-0.744	-0.034
H7	0.145	-1.526	-1.103
H8	0.010	-2.137	0.573
C9	-0.143	-1.255	-0.071
H10	0.227	2.157	0.301
H11	0.168	1.290	-1.268
C12	-0.056	1.209	-0.188
H13	0.715	0.028	1.501
C14	0.700	-0.024	0.398
H15	2.953	1.017	0.318
S16	2.517	-0.205	-0.183

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7834	1.1034	2.3950	2.9175	2.2436	3.7125	4.3064	3.3655	2.7846	2.4486	2.2317	3.9002	3.4011	5.2846	5.0024
H2	1.7834		1.1050	3.0151	2.3675	2.2283	4.0196	3.8723	3.2136	2.4472	3.0929	2.2121	2.9074	2.9446	4.9116	4.7934
C3	1.1034	1.1050		2.2354	2.2315	1.5898	3.1388	3.4162	2.5404	2.2424	2.2179	1.5742	2.8349	2.4575	4.5353	4.2251
H4	2.3950	3.0151	2.2354		1.7813	1.1036	2.3807	2.8678	2.2258	4.2184	3.3542	3.2110	3.9448	3.3485	5.6880	4.8415
H5	2.9175	2.3675	2.2315	1.7813		1.1040	3.0503	2.4103	2.2281	4.1190	3.9849	3.3307	3.1835	3.1154	5.5867	4.8907
C6	2.2436	2.2283	1.5898	1.1036	1.1040		2.2230	2.2436	1.5828	3.4659	2.9881	2.5190	2.9149	2.4865	4.9312	4.1942
H7	3.7125	4.0196	3.1388	2.3807	3.0503	2.2230		1.7894	1.1053	3.9427	2.8217	2.8908	3.0857	2.1955	4.0461	2.8666
H8	4.3064	3.8723	3.4162	2.8678	2.4103	2.2436	1.7894		1.1026	4.3086	3.8940	3.4322	2.4586	2.2304	4.3213	3.2542
C9	3.3655	3.2136	2.5404	2.2258	2.2281	1.5828	1.1053	1.1026		3.4527	2.8303	2.4684	2.2029	1.5647	3.8596	2.8616
H10	2.7846	2.4472	2.2424	4.2184	4.1190	3.4659	3.9427	4.3086	3.4527		1.7926	1.1040	2.4928	2.2337	2.9546	3.3253
H11	2.4486	3.0929	2.2179	3.3542	3.9849	2.9881	2.8217	3.8940	2.8303	1.7926		1.1051	3.0918	2.1874	3.2161	2.9882
C12	2.2317	2.2121	1.5742	3.2110	3.3307	2.5190	2.8908	3.4322	2.4684	1.1040	1.1051		2.2007	1.5602	3.0568	2.9354
H13	3.9002	2.9074	2.8349	3.9448	3.1835	2.9149	3.0857	2.4586	2.2029	2.4928	3.0918	2.2007		1.1043	2.7179	2.4776
C14	3.4011	2.9446	2.4575	3.3485	3.1154	2.4865	2.1955	2.2304	1.5647	2.2337	2.1874	1.5602	1.1043		2.4824	1.9158
H15	5.2846	4.9116	4.5353	5.6880	5.5867	4.9312	4.0461	4.3213	3.8596	2.9546	3.2161	3.0568	2.7179	2.4824		1.3909
S16	5.0024	4.7934	4.2251	4.8415	4.8907	4.1942	2.8666	3.2542	2.8616	3.3253	2.9882	2.9354	2.4776	1.9158	1.3909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.717	H1	C3	C6	111.552
H1	C3	C12	111.713	H2	C3	C6	110.269
H2	C3	C12	110.081	C3	C6	H4	110.896
C3	C6	H5	110.576	C3	C6	C9	106.401
C3	C12	H10	112.522	C3	C12	H11	110.527
C3	C12	C14	103.269	H4	C6	H5	107.588
H4	C6	C9	110.627	H5	C6	C9	110.790
C6	C3	C12	105.528	C6	C9	H7	110.315
C6	C9	H8	112.089	C6	C9	C14	104.368
H7	C9	H8	108.274	H7	C9	C14	109.424
H8	C9	C14	112.330	C9	C14	C12	104.361
C9	C14	H13	110.058	C9	C14	S16	110.202
H10	C12	H11	108.483	H10	C12	C14	112.827
H11	C12	C14	109.121	C12	C14	H13	110.192
C12	C14	S16	114.846	H13	C14	S16	107.165
C14	S16	H15	96.003

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: MP2/CEP-121G

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-121G

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)