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	hartrees
Energy at 0K	-594.378378
Energy at 298.15K	-594.389739
Nuclear repulsion energy	300.372353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3042	3021	58.18
2	A	3030	3010	17.56
3	A	3025	3005	8.48
4	A	3014	2993	22.01
5	A	2993	2972	41.18
6	A	2981	2961	32.08
7	A	2978	2957	13.21
8	A	2970	2950	16.67
9	A	2964	2944	4.28
10	A	2610	2592	5.82
11	A	1465	1455	1.33
12	A	1444	1434	5.73
13	A	1441	1431	3.12
14	A	1433	1424	1.36
15	A	1302	1293	3.15
16	A	1296	1287	0.94
17	A	1283	1274	1.21
18	A	1275	1266	1.92
19	A	1252	1243	0.18
20	A	1227	1219	11.05
21	A	1221	1212	2.49
22	A	1180	1172	5.78
23	A	1159	1151	0.46
24	A	1126	1118	3.85
25	A	1080	1072	0.18
26	A	1025	1018	1.10
27	A	962	955	0.40
28	A	950	943	0.03
29	A	932	926	3.51
30	A	909	903	0.59
31	A	875	869	1.48
32	A	840	834	3.89
33	A	802	796	3.46
34	A	781	776	2.13
35	A	728	723	1.67
36	A	606	602	0.51
37	A	446	443	0.39
38	A	352	350	1.05
39	A	239	237	2.43
40	A	192	190	13.62
41	A	158	157	0.58
42	A	40	40	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.599	1.234	-0.686
H2	-2.240	1.106	1.036
C3	-1.913	0.776	0.040
H4	-2.439	-1.139	-0.931
H5	-2.430	-1.211	0.828
C6	-1.912	-0.778	-0.038
H7	-0.111	-1.441	-1.097
H8	-0.211	-2.089	0.547
C9	-0.422	-1.205	-0.068
H10	-0.199	2.170	0.242
H11	-0.229	1.252	-1.276
C12	-0.451	1.196	-0.200
H13	0.312	0.095	1.507
C14	0.346	0.038	0.409
H15	2.511	1.093	0.462
S16	2.109	-0.077	-0.093

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7637	1.0980	2.3911	2.8808	2.2223	3.6764	4.2735	3.3268	2.7382	2.4427	2.2024	3.8185	3.3613	5.2393	4.9229
H2	1.7637		1.0998	2.9920	2.3344	2.1936	3.9468	3.8166	3.1409	2.4352	3.0688	2.1766	2.7858	2.8676	4.7861	4.6470
C3	1.0980	1.0998		2.2110	2.2000	1.5564	3.0756	3.3713	2.4819	2.2183	2.1897	1.5396	2.7515	2.4049	4.4556	4.1139
H4	2.3911	2.9920	2.2110		1.7608	1.0980	2.3529	2.8368	2.1946	4.1645	3.2740	3.1525	3.8777	3.3066	5.6058	4.7447
H5	2.8808	2.3344	2.2000	1.7608		1.0983	3.0228	2.4022	2.1984	4.0929	3.9166	3.2813	3.1124	3.0725	5.4641	4.7683
C6	2.2223	2.1936	1.5564	1.0980	1.0983		2.1921	2.2256	1.5500	3.4209	2.9130	2.4610	2.8455	2.4418	4.8285	4.0820
H7	3.6764	3.9468	3.0756	2.3529	3.0228	2.1921		1.7704	1.1015	3.8527	2.7015	2.8067	3.0536	2.1601	3.9665	2.7927
H8	4.2735	3.8166	3.3713	2.8368	2.4022	2.2256	1.7704		1.0975	4.2700	3.8062	3.3777	2.4429	2.2035	4.1890	3.1375
C9	3.3268	3.1409	2.4819	2.1946	2.1984	1.5500	1.1015	1.0975		3.3962	2.7446	2.4047	2.1701	1.5367	3.7637	2.7712
H10	2.7382	2.4352	2.2183	4.1645	4.0929	3.4209	3.8527	4.2700	3.3962		1.7750	1.0987	2.4831	2.2064	2.9243	3.2385
H11	2.4427	3.0688	2.1897	3.2740	3.9166	2.9130	2.7015	3.8062	2.7446	1.7750		1.1009	3.0625	2.1545	3.2489	2.9379
C12	2.2024	2.1766	1.5396	3.1525	3.2813	2.4610	2.8067	3.3777	2.4047	1.0987	1.1009		2.1699	1.5316	3.0371	2.8614
H13	3.8185	2.7858	2.7515	3.8777	3.1124	2.8455	3.0536	2.4429	2.1701	2.4831	3.0625	2.1699		1.1006	2.6311	2.4123
C14	3.3613	2.8676	2.4049	3.3066	3.0725	2.4418	2.1601	2.2035	1.5367	2.2064	2.1545	1.5316	1.1006		2.4093	1.8370
H15	5.2393	4.7861	4.4556	5.6058	5.4641	4.8285	3.9665	4.1890	3.7637	2.9243	3.2489	3.0371	2.6311	2.4093		1.3564
S16	4.9229	4.6470	4.1139	4.7447	4.7683	4.0820	2.7927	3.1375	2.7712	3.2385	2.9379	2.8614	2.4123	1.8370	1.3564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.738	H1	C3	C6	112.553
H1	C3	C12	112.143	H2	C3	C6	110.166
H2	C3	C12	109.989	C3	C6	H4	111.645
C3	C6	H5	110.757	C3	C6	C9	106.067
C3	C12	H10	113.395	C3	C12	H11	110.952
C3	C12	C14	103.079	H4	C6	H5	106.586
H4	C6	C9	110.790	H5	C6	C9	111.071
C6	C3	C12	105.290	C6	C9	H7	110.389
C6	C9	H8	113.312	C6	C9	C14	104.572
H7	C9	H8	107.239	H7	C9	C14	108.805
H8	C9	C14	112.482	C9	C14	C12	103.206
C9	C14	H13	109.635	C9	C14	S16	110.139
H10	C12	H11	107.597	H10	C12	C14	113.002
H11	C12	C14	108.753	C12	C14	H13	109.970
C12	C14	S16	116.002	H13	C14	S16	107.759
C14	S16	H15	96.805

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: PBEPBE/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	H	0.083
2	H	0.080
3	C	-0.166
4	H	0.085
5	H	0.084
6	C	-0.165
7	H	0.084
8	H	0.091
9	C	-0.152
10	H	0.080
11	H	0.082
12	C	-0.131
13	H	0.088
14	C	-0.059
15	H	0.085
16	S	-0.170

	x	y	z	Total
	-1.493	0.665	0.630	1.752
CHELPG
AIM
ESP

	x	y	z
x	14.098	0.184	-0.062
y	0.184	11.142	0.203
z	-0.062	0.203	9.520

<r²>	231.718
(<r²>)^1/2	15.222

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)