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	hartrees
Energy at 0K	-43.934307
Energy at 298.15K	-43.945876
HF Energy	-43.195239
Nuclear repulsion energy	134.769134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3028	89.00
2	A	3175	3015	15.05
3	A	3170	3009	3.46
4	A	3156	2997	6.58
5	A	3116	2958	17.49
6	A	3112	2954	46.84
7	A	3100	2943	64.67
8	A	3097	2941	12.10
9	A	3093	2936	12.96
10	A	2746	2607	13.59
11	A	1550	1471	0.93
12	A	1528	1450	5.41
13	A	1521	1444	3.39
14	A	1510	1433	1.57
15	A	1382	1312	6.17
16	A	1376	1307	1.95
17	A	1363	1294	1.06
18	A	1345	1277	1.90
19	A	1308	1242	3.05
20	A	1298	1232	14.20
21	A	1269	1205	1.39
22	A	1247	1184	4.26
23	A	1209	1148	0.76
24	A	1192	1132	3.96
25	A	1146	1088	0.49
26	A	1082	1027	0.74
27	A	1009	958	0.32
28	A	993	942	0.32
29	A	965	916	4.57
30	A	950	902	1.19
31	A	913	866	2.64
32	A	892	847	8.38
33	A	850	807	3.67
34	A	807	766	2.41
35	A	771	732	2.87
36	A	612	581	0.72
37	A	464	440	0.46
38	A	370	351	1.50
39	A	249	237	5.06
40	A	198	188	23.75
41	A	176	167	0.64
42	A	49	47	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	-2.251	1.344	-0.573
H2	-1.759	1.130	1.128
C3	-1.534	0.828	0.089
H4	-2.124	-1.015	-0.985
H5	-2.180	-1.175	0.786
C6	-1.612	-0.730	-0.050
H7	0.167	-1.532	-1.085
H8	0.028	-2.102	0.604
C9	-0.130	-1.236	-0.062
H10	0.253	2.157	0.167
H11	0.106	1.189	-1.336
C12	-0.061	1.180	-0.243
H13	0.685	0.075	1.479
C14	0.706	-0.007	0.376
H15	2.899	0.964	0.371
S16	2.450	-0.195	-0.166

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7837	1.1041	2.3988	2.8627	2.2327	3.7925	4.2963	3.3788	2.7349	2.4819	2.2203	3.8002	3.3863	5.2492	4.9634
H2	1.7837		1.1052	3.0338	2.3676	2.2068	3.9616	3.7305	3.1093	2.4552	3.0908	2.1832	2.6851	2.8164	4.7219	4.5987
C3	1.1041	1.1052		2.2142	2.2168	1.5666	3.1373	3.3604	2.5008	2.2284	2.2021	1.5501	2.7243	2.4071	4.4435	4.1211
H4	2.3988	3.0338	2.2142		1.7792	1.1040	2.3512	2.8882	2.2084	4.1288	3.1551	3.1029	3.8933	3.2983	5.5669	4.7190
H5	2.8627	2.3676	2.2168	1.7792		1.1040	3.0229	2.4026	2.2192	4.1719	3.9133	3.3310	3.2025	3.1400	5.5268	4.8276
C6	2.2327	2.2068	1.5666	1.1040	1.1040		2.2090	2.2363	1.5657	3.4444	2.8788	2.4683	2.8749	2.4649	4.8370	4.0989
H7	3.7925	3.9616	3.1373	2.3512	3.0229	2.2090		1.7877	1.1054	3.8969	2.7333	2.8491	3.0701	2.1793	3.9764	2.8004
H8	4.2963	3.7305	3.3604	2.8882	2.4026	2.2363	1.7877		1.1040	4.2876	3.8212	3.3913	2.4372	2.2137	4.2068	3.1771
C9	3.3788	3.1093	2.5008	2.2084	2.2192	1.5657	1.1054	1.1040		3.4227	2.7496	2.4243	2.1820	1.5498	3.7691	2.7845
H10	2.7349	2.4552	2.2284	4.1288	4.1719	3.4444	3.8969	4.2876	3.4227		1.7944	1.1054	2.4979	2.2207	2.9091	3.2359
H11	2.4819	3.0908	2.2021	3.1551	3.9133	2.8788	2.7333	3.8212	2.7496	1.7944		1.1053	3.0823	2.1730	3.2812	2.9634
C12	2.2203	2.1832	1.5501	3.1029	3.3310	2.4683	2.8491	3.3913	2.4243	1.1054	1.1053		2.1782	1.5433	3.0308	2.8645
H13	3.8002	2.6851	2.7243	3.8933	3.2025	2.8749	3.0701	2.4372	2.1820	2.4979	3.0823	2.1782		1.1061	2.6300	2.4277
C14	3.3863	2.8164	2.4071	3.2983	3.1400	2.4649	2.1793	2.2137	1.5498	2.2207	2.1730	1.5433	1.1061		2.3987	1.8365
H15	5.2492	4.7219	4.4435	5.5669	5.5268	4.8370	3.9764	4.2068	3.7691	2.9091	3.2812	3.0308	2.6300	2.3987		1.3544
S16	4.9634	4.5987	4.1211	4.7190	4.8276	4.0989	2.8004	3.1771	2.7845	3.2359	2.9634	2.8645	2.4277	1.8365	1.3544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.683	H1	C3	C6	112.284
H1	C3	C12	112.464	H2	C3	C6	110.181
H2	C3	C12	109.475	C3	C6	H4	110.823
C3	C6	H5	111.027	C3	C6	C9	105.953
C3	C12	H10	113.034	C3	C12	H11	110.936
C3	C12	C14	102.182	H4	C6	H5	107.374
H4	C6	C9	110.428	H5	C6	C9	111.282
C6	C3	C12	104.740	C6	C9	H7	110.398
C6	C9	H8	112.645	C6	C9	C14	104.592
H7	C9	H8	108.024	H7	C9	C14	109.180
H8	C9	C14	111.962	C9	C14	C12	103.221
C9	C14	H13	109.347	C9	C14	S16	110.343
H10	C12	H11	108.518	H10	C12	C14	112.907
H11	C12	C14	109.139	C12	C14	H13	109.498
C12	C14	S16	115.617	H13	C14	S16	108.620
C14	S16	H15	96.312

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: MP2/CEP-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/CEP-31G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)