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	hartrees
Energy at 0K	-592.690241
Energy at 298.15K	-592.702152
Nuclear repulsion energy	301.841009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	2950	105.79
2	A	3254	2937	29.36
3	A	3249	2933	10.69
4	A	3233	2918	31.79
5	A	3219	2905	12.51
6	A	3215	2902	50.68
7	A	3203	2891	37.68
8	A	3198	2887	44.86
9	A	3196	2885	0.20
10	A	2885	2604	17.41
11	A	1656	1494	0.30
12	A	1630	1472	2.64
13	A	1629	1470	2.96
14	A	1615	1458	0.18
15	A	1500	1354	6.08
16	A	1481	1337	0.27
17	A	1469	1326	0.26
18	A	1454	1313	3.72
19	A	1421	1282	0.49
20	A	1401	1265	21.90
21	A	1377	1243	1.38
22	A	1351	1219	4.82
23	A	1315	1187	0.63
24	A	1283	1158	6.40
25	A	1208	1091	1.54
26	A	1131	1021	1.36
27	A	1073	969	0.19
28	A	1057	954	1.00
29	A	1027	927	0.92
30	A	1000	903	2.23
31	A	958	864	7.63
32	A	947	855	1.19
33	A	888	802	2.78
34	A	875	790	4.57
35	A	801	723	2.05
36	A	671	606	0.32
37	A	493	445	0.07
38	A	395	357	1.79
39	A	268	242	3.04
40	A	217	196	22.45
41	A	175	158	0.64
42	A	44	40	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-2.574	1.220	-0.695
H2	-2.234	1.125	1.012
C3	-1.905	0.780	0.036
H4	-2.470	-1.144	-0.863
H5	-2.383	-1.179	0.875
C6	-1.911	-0.771	-0.013
H7	-0.155	-1.414	-1.123
H8	-0.213	-2.089	0.490
C9	-0.430	-1.202	-0.094
H10	-0.192	2.147	0.248
H11	-0.230	1.261	-1.264
C12	-0.443	1.192	-0.201
H13	0.301	0.070	1.477
C14	0.347	0.026	0.394
H15	2.517	1.050	0.487
S16	2.105	-0.075	-0.086

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7428	1.0843	2.3731	2.8733	2.2067	3.6021	4.2343	3.2902	2.7241	2.4117	2.1875	3.7816	3.3383	5.2293	4.8924
H2	1.7428		1.0857	2.9536	2.3130	2.1794	3.9152	3.8325	3.1452	2.4075	3.0347	2.1638	2.7842	2.8727	4.7804	4.6331
C3	1.0843	1.0857		2.1988	2.1840	1.5522	3.0369	3.3619	2.4743	2.2015	2.1735	1.5370	2.7281	2.4018	4.4531	4.1014
H4	2.3731	2.9536	2.1988		1.7405	1.0842	2.3455	2.7961	2.1815	4.1549	3.3113	3.1636	3.8246	3.2997	5.6140	4.7624
H5	2.8733	2.3130	2.1840	1.7405		1.0847	3.0017	2.3841	2.1798	4.0318	3.8933	3.2465	3.0201	3.0224	5.3970	4.7200
C6	2.2067	2.1794	1.5522	1.0842	1.0847		2.1750	2.2076	1.5447	3.3971	2.9186	2.4584	2.7959	2.4290	4.8142	4.0764
H7	3.6021	3.9152	3.0369	2.3455	3.0017	2.1750		1.7496	1.0866	3.8168	2.6801	2.7795	3.0282	2.1509	3.9758	2.8243
H8	4.2343	3.8325	3.3619	2.7961	2.3841	2.2076	1.7496		1.0838	4.2437	3.7816	3.3610	2.4290	2.1902	4.1606	3.1247
C9	3.2902	3.1452	2.4743	2.1815	2.1798	1.5447	1.0866	1.0838		3.3754	2.7342	2.3965	2.1489	1.5327	3.7544	2.7742
H10	2.7241	2.4075	2.2015	4.1549	4.0318	3.3971	3.8168	4.2437	3.3754		1.7529	1.0852	2.4634	2.1940	2.9330	3.2131
H11	2.4117	3.0347	2.1735	3.3113	3.8933	2.9186	2.6801	3.7816	2.7342	1.7529		1.0860	3.0348	2.1462	3.2651	2.9367
C12	2.1875	2.1638	1.5370	3.1636	3.2465	2.4584	2.7795	3.3610	2.3965	1.0852	1.0860		2.1508	1.5290	3.0425	2.8474
H13	3.7816	2.7842	2.7281	3.8246	3.0201	2.7959	3.0282	2.4290	2.1489	2.4634	3.0348	2.1508		1.0850	2.6179	2.3912
C14	3.3383	2.8727	2.4018	3.2997	3.0224	2.4290	2.1509	2.1902	1.5327	2.1940	2.1462	1.5290	1.0850		2.4014	1.8244
H15	5.2293	4.7804	4.4531	5.6140	5.3970	4.8142	3.9758	4.1606	3.7544	2.9330	3.2651	3.0425	2.6179	2.4014		1.3279
S16	4.8924	4.6331	4.1014	4.7624	4.7200	4.0764	2.8243	3.1247	2.7742	3.2131	2.9367	2.8474	2.3912	1.8244	1.3279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.858	H1	C3	C6	112.436
H1	C3	C12	111.970	H2	C3	C6	110.165
H2	C3	C12	109.984	C3	C6	H4	111.799
C3	C6	H5	110.587	C3	C6	C9	106.064
C3	C12	H10	113.063	C3	C12	H11	110.741
C3	C12	C14	103.138	H4	C6	H5	106.736
H4	C6	C9	110.943	H5	C6	C9	110.778
C6	C3	C12	105.463	C6	C9	H7	110.288
C6	C9	H8	113.085	C6	C9	C14	104.240
H7	C9	H8	107.442	H7	C9	C14	109.223
H8	C9	C14	112.534	C9	C14	C12	103.024
C9	C14	H13	109.152	C9	C14	S16	111.155
H10	C12	H11	107.677	H10	C12	C14	113.033
H11	C12	C14	109.143	C12	C14	H13	109.560
C12	C14	S16	115.951	H13	C14	S16	107.825
C14	S16	H15	98.007

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG
1	H	0.125	-0.023
2	H	0.120	-0.035
3	C	-0.238	0.127
4	H	0.125	0.007
5	H	0.123	0.020
6	C	-0.235	-0.105
7	H	0.133	0.034
8	H	0.135	-0.024
9	C	-0.228	0.121
10	H	0.120	-0.005
11	H	0.133	-0.017
12	C	-0.208	0.005
13	H	0.151	0.023
14	C	-0.290	0.080
15	H	0.042	0.206
16	S	-0.010	-0.414

	x	y	z	Total
	-1.652	0.820	0.728	1.983
CHELPG
AIM
ESP

	x	y	z
x	11.390	0.247	-0.061
y	0.247	9.057	0.211
z	-0.061	0.211	8.027

<r²>	230.406
(<r²>)^1/2	15.179

All results from a given calculation for C5H10S (Cyclopentanethiol)

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

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)