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	hartrees
Energy at 0K	-592.707253
Energy at 298.15K	-592.719157
Nuclear repulsion energy	301.320824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	2961	100.01
2	A	3246	2947	31.08
3	A	3241	2943	11.92
4	A	3225	2929	32.78
5	A	3210	2914	25.36
6	A	3205	2910	38.96
7	A	3192	2899	34.19
8	A	3188	2895	43.78
9	A	3184	2891	5.85
10	A	2850	2588	10.39
11	A	1625	1475	0.82
12	A	1599	1452	3.31
13	A	1597	1450	3.78
14	A	1583	1437	0.28
15	A	1478	1342	4.02
16	A	1466	1331	0.74
17	A	1451	1318	0.45
18	A	1435	1303	3.38
19	A	1398	1269	0.73
20	A	1378	1251	18.59
21	A	1363	1238	2.02
22	A	1331	1209	3.91
23	A	1300	1180	0.37
24	A	1262	1146	5.27
25	A	1203	1092	0.93
26	A	1125	1022	1.06
27	A	1065	967	0.06
28	A	1045	949	0.22
29	A	1020	926	2.11
30	A	995	903	1.50
31	A	949	862	5.99
32	A	945	858	2.52
33	A	887	805	2.04
34	A	859	780	3.99
35	A	798	724	2.22
36	A	665	604	0.32
37	A	492	447	0.14
38	A	392	356	1.70
39	A	267	243	2.24
40	A	219	199	21.59
41	A	179	163	0.42
42	A	38	35	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-2.596	1.244	-0.654
H2	-2.206	1.102	1.049
C3	-1.903	0.780	0.050
H4	-2.438	-1.118	-0.927
H5	-2.432	-1.201	0.820
C6	-1.913	-0.769	-0.037
H7	-0.131	-1.451	-1.091
H8	-0.226	-2.081	0.547
C9	-0.430	-1.205	-0.069
H10	-0.189	2.159	0.221
H11	-0.243	1.238	-1.282
C12	-0.447	1.189	-0.209
H13	0.308	0.094	1.487
C14	0.346	0.032	0.398
H15	2.532	1.045	0.508
S16	2.107	-0.075	-0.092

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7530	1.0909	2.3835	2.8598	2.2129	3.6785	4.2554	3.3206	2.7186	2.4346	2.1945	3.7863	3.3507	5.2611	4.9162
H2	1.7530		1.0928	2.9815	2.3250	2.1825	3.9249	3.7812	3.1180	2.4231	3.0504	2.1644	2.7433	2.8426	4.7689	4.6138
C3	1.0909	1.0928		2.2006	2.1898	1.5506	3.0693	3.3526	2.4741	2.2067	2.1771	1.5347	2.7250	2.3958	4.4668	4.1029
H4	2.3835	2.9815	2.2006		1.7496	1.0909	2.3371	2.8268	2.1851	4.1367	3.2395	3.1308	3.8522	3.2912	5.6072	4.7375
H5	2.8598	2.3250	2.1898	1.7496		1.0912	3.0021	2.3902	2.1904	4.0837	3.8933	3.2727	3.1030	3.0689	5.4574	4.7648
C6	2.2129	2.1825	1.5506	1.0909	1.0912		2.1807	2.2155	1.5462	3.4070	2.8923	2.4518	2.8286	2.4365	4.8319	4.0802
H7	3.6785	3.9249	3.0693	2.3371	3.0021	2.1807		1.7575	1.0932	3.8409	2.6981	2.8012	3.0375	2.1551	3.9845	2.8104
H8	4.2554	3.7812	3.3526	2.8268	2.3902	2.2155	1.7575		1.0902	4.2519	3.7893	3.3631	2.4287	2.1944	4.1690	3.1427
C9	3.3206	3.1180	2.4741	2.1851	2.1904	1.5462	1.0932	1.0902		3.3842	2.7336	2.3977	2.1572	1.5334	3.7642	2.7776
H10	2.7186	2.4231	2.2067	4.1367	4.0837	3.4070	3.8409	4.2519	3.3842		1.7629	1.0916	2.4727	2.1996	2.9540	3.2184
H11	2.4346	3.0504	2.1771	3.2395	3.8933	2.8923	2.6981	3.7893	2.7336	1.7629		1.0930	3.0464	2.1500	3.3080	2.9435
C12	2.1945	2.1644	1.5347	3.1308	3.2727	2.4518	2.8012	3.3631	2.3977	1.0916	1.0930		2.1557	1.5282	3.0676	2.8522
H13	3.7863	2.7433	2.7250	3.8522	3.1030	2.8286	3.0375	2.4287	2.1572	2.4727	3.0464	2.1557		1.0918	2.6096	2.3999
C14	3.3507	2.8426	2.3958	3.2912	3.0689	2.4365	2.1551	2.1944	1.5334	2.1996	2.1500	1.5282	1.0918		2.4115	1.8308
H15	5.2611	4.7689	4.4668	5.6072	5.4574	4.8319	3.9845	4.1690	3.7642	2.9540	3.3080	3.0676	2.6096	2.4115		1.3398
S16	4.9162	4.6138	4.1029	4.7375	4.7648	4.0802	2.8104	3.1427	2.7776	3.2184	2.9435	2.8522	2.3999	1.8308	1.3398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.790	H1	C3	C6	112.646
H1	C3	C12	112.298	H2	C3	C6	110.105
H2	C3	C12	109.781	C3	C6	H4	111.646
C3	C6	H5	110.770	C3	C6	C9	106.053
C3	C12	H10	113.252	C3	C12	H11	110.777
C3	C12	C14	102.926	H4	C6	H5	106.597
H4	C6	C9	110.724	H5	C6	C9	111.126
C6	C3	C12	105.246	C6	C9	H7	110.248
C6	C9	H8	113.218	C6	C9	C14	104.590
H7	C9	H8	107.213	H7	C9	C14	109.121
H8	C9	C14	112.424	C9	C14	C12	103.098
C9	C14	H13	109.360	C9	C14	S16	110.996
H10	C12	H11	107.600	H10	C12	C14	113.146
H11	C12	C14	109.088	C12	C14	H13	109.602
C12	C14	S16	115.940	H13	C14	S16	107.698
C14	S16	H15	97.829

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: HF/cc-pVDZ

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	0.031	-0.037
2	H	0.030	-0.045
3	C	-0.054	0.157
4	H	0.034	-0.003
5	H	0.032	0.009
6	C	-0.042	-0.084
7	H	0.041	0.029
8	H	0.039	-0.033
9	C	0.001	0.132
10	H	0.027	-0.012
11	H	0.037	-0.020
12	C	0.022	0.007
13	H	0.055	0.017
14	C	-0.247	0.084
15	H	0.068	0.198
16	S	-0.072	-0.400

	x	y	z	Total
	-1.500	0.770	0.722	1.834
CHELPG
AIM
ESP

	x	y	z
x	11.869	0.299	-0.093
y	0.299	9.409	0.331
z	-0.093	0.331	8.111

<r²>	230.955
(<r²>)^1/2	15.197

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)