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	hartrees
Energy at 0K	-593.815400
Energy at 298.15K	-593.826999
Nuclear repulsion energy	302.882329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3008	45.09
2	A	3154	2994	10.08
3	A	3148	2989	4.26
4	A	3140	2981	17.77
5	A	3107	2950	35.21
6	A	3093	2937	28.79
7	A	3091	2935	16.78
8	A	3081	2925	13.83
9	A	3078	2923	2.69
10	A	2757	2617	2.25
11	A	1526	1449	1.23
12	A	1503	1427	6.28
13	A	1500	1424	3.28
14	A	1491	1415	0.94
15	A	1352	1284	4.00
16	A	1345	1277	0.55
17	A	1336	1268	1.28
18	A	1326	1259	1.45
19	A	1300	1235	0.15
20	A	1278	1214	13.20
21	A	1266	1202	1.87
22	A	1230	1168	5.20
23	A	1205	1144	0.50
24	A	1174	1114	3.89
25	A	1130	1073	0.37
26	A	1070	1016	0.80
27	A	999	949	0.42
28	A	985	935	0.07
29	A	970	921	3.16
30	A	952	903	0.05
31	A	910	864	1.33
32	A	879	835	4.35
33	A	841	798	2.94
34	A	816	775	1.12
35	A	757	718	0.85
36	A	616	585	0.35
37	A	464	441	0.32
38	A	373	354	0.72
39	A	251	238	3.83
40	A	209	198	14.07
41	A	173	164	0.64
42	A	32	30	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.595	1.235	-0.636
H2	-2.175	1.097	1.060
C3	-1.894	0.776	0.057
H4	-2.440	-1.122	-0.904
H5	-2.392	-1.202	0.843
C6	-1.900	-0.771	-0.027
H7	-0.122	-1.395	-1.120
H8	-0.199	-2.085	0.498
C9	-0.418	-1.195	-0.089
H10	-0.178	2.156	0.182
H11	-0.243	1.192	-1.297
C12	-0.444	1.181	-0.224
H13	0.280	0.096	1.490
C14	0.344	0.036	0.402
H15	2.472	1.096	0.438
S16	2.091	-0.077	-0.079

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7533	1.0881	2.3778	2.8582	2.2093	3.6431	4.2491	3.3091	2.7136	2.4439	2.1918	3.7537	3.3396	5.1822	4.8987
H2	1.7533		1.0898	2.9756	2.3193	2.1791	3.8965	3.7878	3.1085	2.4261	3.0496	2.1577	2.6867	2.8114	4.6893	4.5696
C3	1.0881	1.0898		2.1971	2.1860	1.5499	3.0403	3.3549	2.4673	2.2060	2.1757	1.5320	2.6914	2.3819	4.3946	4.0780
H4	2.3778	2.9756	2.1971		1.7496	1.0880	2.3437	2.8132	2.1816	4.1286	3.2152	3.1229	3.8230	3.2856	5.5544	4.7226
H5	2.8582	2.3193	2.1860	1.7496		1.0883	3.0078	2.3896	2.1835	4.0769	3.8641	3.2580	3.0409	3.0356	5.3957	4.7138
C6	2.2093	2.1791	1.5499	1.0880	1.0883		2.1788	2.2127	1.5432	3.4033	2.8662	2.4438	2.7944	2.4231	4.7774	4.0518
H7	3.6431	3.8965	3.0403	2.3437	3.0078	2.1788		1.7609	1.0918	3.7831	2.5965	2.7466	3.0328	2.1409	3.9199	2.7785
H8	4.2491	3.7878	3.3549	2.8132	2.3896	2.2127	1.7609		1.0881	4.2533	3.7370	3.3538	2.4433	2.1921	4.1548	3.1003
C9	3.3091	3.1085	2.4673	2.1816	2.1835	1.5432	1.0918	1.0881		3.3709	2.6815	2.3800	2.1552	1.5286	3.7255	2.7468
H10	2.7136	2.4261	2.2060	4.1286	4.0769	3.4033	3.7831	4.2533	3.3709		1.7662	1.0893	2.4834	2.1940	2.8654	3.1942
H11	2.4439	3.0496	2.1757	3.2152	3.8641	2.8662	2.5965	3.7370	2.6815	1.7662		1.0916	3.0401	2.1366	3.2232	2.9226
C12	2.1918	2.1577	1.5320	3.1229	3.2580	2.4438	2.7466	3.3538	2.3800	1.0893	1.0916		2.1538	1.5234	2.9911	2.8334
H13	3.7537	2.6867	2.6914	3.8230	3.0409	2.7944	3.0328	2.4433	2.1552	2.4834	3.0401	2.1538		1.0916	2.6293	2.4024
C14	3.3396	2.8114	2.3819	3.2856	3.0356	2.4231	2.1409	2.1921	1.5286	2.1940	2.1366	1.5234	1.0916		2.3782	1.8162
H15	5.1822	4.6893	4.3946	5.5544	5.3957	4.7774	3.9199	4.1548	3.7255	2.8654	3.2232	2.9911	2.6293	2.3782		1.3376
S16	4.8987	4.5696	4.0780	4.7226	4.7138	4.0518	2.7785	3.1003	2.7468	3.1942	2.9226	2.8334	2.4024	1.8162	1.3376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.231	H1	C3	C6	112.576
H1	C3	C12	112.449	H2	C3	C6	110.052
H2	C3	C12	109.613	C3	C6	H4	111.591
C3	C6	H5	110.691	C3	C6	C9	105.816
C3	C12	H10	113.535	C3	C12	H11	110.934
C3	C12	C14	102.443	H4	C6	H5	107.015
H4	C6	C9	110.831	H5	C6	C9	110.960
C6	C3	C12	104.921	C6	C9	H7	110.377
C6	C9	H8	113.335	C6	C9	C14	104.148
H7	C9	H8	107.761	H7	C9	C14	108.415
H8	C9	C14	112.713	C9	C14	C12	102.487
C9	C14	H13	109.545	C9	C14	S16	110.118
H10	C12	H11	108.159	H10	C12	C14	113.181
H11	C12	C14	108.451	C12	C14	H13	109.796
C12	C14	S16	115.810	H13	C14	S16	108.854
C14	S16	H15	96.716

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)