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	hartrees
Energy at 0K	-593.446778
Energy at 298.15K	-593.458466
HF Energy	-592.671736
Nuclear repulsion energy	302.048315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3007	51.59
2	A	3176	2995	10.19
3	A	3171	2990	3.21
4	A	3161	2981	14.17
5	A	3127	2949	32.48
6	A	3118	2940	24.64
7	A	3116	2939	22.36
8	A	3109	2932	9.95
9	A	3107	2930	7.18
10	A	2774	2616	16.91
11	A	1582	1492	0.60
12	A	1559	1471	6.62
13	A	1557	1468	2.75
14	A	1545	1457	0.67
15	A	1405	1325	8.57
16	A	1393	1314	0.37
17	A	1376	1298	0.63
18	A	1369	1291	1.39
19	A	1332	1256	6.20
20	A	1325	1249	9.18
21	A	1295	1221	1.97
22	A	1271	1199	5.09
23	A	1237	1166	0.75
24	A	1214	1144	3.81
25	A	1160	1094	0.81
26	A	1098	1036	0.85
27	A	1025	966	0.46
28	A	1010	953	0.27
29	A	994	938	2.66
30	A	975	920	0.35
31	A	927	874	1.47
32	A	905	854	5.42
33	A	856	808	4.42
34	A	844	796	1.10
35	A	775	731	1.38
36	A	632	596	0.58
37	A	479	452	0.56
38	A	384	362	1.09
39	A	259	244	5.39
40	A	208	196	20.55
41	A	175	165	0.71
42	A	44	42	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	-2.572	1.216	-0.707
H2	-2.229	1.131	1.017
C3	-1.899	0.778	0.035
H4	-2.474	-1.155	-0.856
H5	-2.362	-1.182	0.897
C6	-1.901	-0.773	-0.007
H7	-0.143	-1.381	-1.148
H8	-0.193	-2.100	0.467
C9	-0.421	-1.196	-0.104
H10	-0.183	2.155	0.237
H11	-0.218	1.238	-1.278
C12	-0.439	1.187	-0.206
H13	0.286	0.069	1.495
C14	0.342	0.027	0.401
H15	2.461	1.095	0.461
S16	2.096	-0.077	-0.081

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7596	1.0938	2.3781	2.8925	2.2128	3.5835	4.2470	3.2875	2.7353	2.4231	2.1919	3.7861	3.3368	5.1680	4.8844
H2	1.7596		1.0948	2.9661	2.3199	2.1869	3.9184	3.8591	3.1530	2.4173	3.0540	2.1694	2.7721	2.8653	4.7231	4.6234
C3	1.0938	1.0948		2.2053	2.1905	1.5515	3.0238	3.3733	2.4692	2.2090	2.1821	1.5351	2.7214	2.3911	4.3914	4.0867
H4	2.3781	2.9661	2.2053		1.7575	1.0936	2.3601	2.8014	2.1868	4.1716	3.3161	3.1703	3.8271	3.3031	5.5815	4.7595
H5	2.8925	2.3199	2.1905	1.7575		1.0940	3.0243	2.3942	2.1837	4.0391	3.8967	3.2443	2.9887	3.0029	5.3509	4.6960
C6	2.2128	2.1869	1.5515	1.0936	1.0940		2.1824	2.2145	1.5422	3.4035	2.9144	2.4534	2.7837	2.4163	4.7682	4.0583
H7	3.5835	3.9184	3.0238	2.3601	3.0243	2.1824		1.7688	1.0964	3.7979	2.6233	2.7511	3.0453	2.1495	3.9374	2.8028
H8	4.2470	3.8591	3.3733	2.8014	2.3942	2.2145	1.7688		1.0938	4.2612	3.7669	3.3642	2.4479	2.1947	4.1540	3.1044
C9	3.2875	3.1530	2.4692	2.1868	2.1837	1.5422	1.0964	1.0938		3.3763	2.7097	2.3847	2.1580	1.5276	3.7248	2.7552
H10	2.7353	2.4173	2.2090	4.1716	4.0391	3.4035	3.7979	4.2612	3.3763		1.7717	1.0951	2.4803	2.1974	2.8566	3.2052
H11	2.4231	3.0540	2.1821	3.3161	3.8967	2.9144	2.6233	3.7669	2.7097	1.7717		1.0958	3.0514	2.1447	3.1965	2.9179
C12	2.1919	2.1694	1.5351	3.1703	3.2443	2.4534	2.7511	3.3642	2.3847	1.0951	1.0958		2.1607	1.5241	2.9764	2.8348
H13	3.7861	2.7721	2.7214	3.8271	2.9887	2.7837	3.0453	2.4479	2.1580	2.4803	3.0514	2.1607		1.0958	2.6177	2.4047
C14	3.3368	2.8653	2.3911	3.3031	3.0029	2.4163	2.1495	2.1947	1.5276	2.1974	2.1447	1.5241	1.0958		2.3736	1.8224
H15	5.1680	4.7231	4.3914	5.5815	5.3509	4.7682	3.9374	4.1540	3.7248	2.8566	3.1965	2.9764	2.6177	2.3736		1.3417
S16	4.8844	4.6234	4.0867	4.7595	4.6960	4.0583	2.8028	3.1044	2.7552	3.2052	2.9179	2.8348	2.4047	1.8224	1.3417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.026	H1	C3	C6	112.393
H1	C3	C12	111.875	H2	C3	C6	110.272
H2	C3	C12	110.029	C3	C6	H4	111.800
C3	C6	H5	110.594	C3	C6	C9	105.907
C3	C12	H10	113.190	C3	C12	H11	110.976
C3	C12	C14	102.815	H4	C6	H5	106.910
H4	C6	C9	110.982	H5	C6	C9	110.711
C6	C3	C12	105.281	C6	C9	H7	110.472
C6	C9	H8	113.206	C6	C9	C14	103.834
H7	C9	H8	107.725	H7	C9	C14	108.893
H8	C9	C14	112.650	C9	C14	C12	102.786
C9	C14	H13	109.586	C9	C14	S16	110.349
H10	C12	H11	107.934	H10	C12	C14	113.043
H11	C12	C14	108.801	C12	C14	H13	110.048
C12	C14	S16	115.509	H13	C14	S16	108.394
C14	S16	H15	96.016

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: MP2/6-31G*

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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All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: MP2/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)