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	hartrees
Energy at 0K	-594.302160
Energy at 298.15K	-594.313499
Nuclear repulsion energy	299.207513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3051	3034	53.38
2	A	3041	3023	16.96
3	A	3035	3018	8.32
4	A	3024	3007	18.92
5	A	2996	2979	39.38
6	A	2981	2964	38.08
7	A	2980	2962	16.88
8	A	2973	2956	13.90
9	A	2968	2951	3.72
10	A	2603	2588	9.28
11	A	1439	1430	1.05
12	A	1415	1407	4.55
13	A	1412	1404	2.77
14	A	1403	1395	0.58
15	A	1294	1287	0.87
16	A	1290	1282	1.52
17	A	1276	1269	0.88
18	A	1266	1259	2.19
19	A	1238	1231	0.31
20	A	1215	1208	11.81
21	A	1208	1201	2.74
22	A	1174	1167	6.55
23	A	1151	1144	0.29
24	A	1116	1110	4.57
25	A	1086	1080	0.56
26	A	1034	1028	0.63
27	A	961	955	0.39
28	A	951	945	0.34
29	A	934	928	3.22
30	A	912	906	0.55
31	A	882	877	0.97
32	A	840	835	4.47
33	A	803	799	3.68
34	A	778	773	2.41
35	A	724	720	2.09
36	A	602	599	0.64
37	A	448	445	0.60
38	A	356	354	1.25
39	A	241	240	2.71
40	A	191	190	16.04
41	A	163	162	0.46
42	A	34	34	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-2.617	1.253	-0.667
H2	-2.227	1.105	1.062
C3	-1.915	0.780	0.047
H4	-2.445	-1.133	-0.951
H5	-2.452	-1.219	0.823
C6	-1.919	-0.776	-0.043
H7	-0.110	-1.449	-1.103
H8	-0.217	-2.100	0.556
C9	-0.428	-1.208	-0.065
H10	-0.192	2.183	0.223
H11	-0.234	1.237	-1.297
C12	-0.453	1.195	-0.208
H13	0.308	0.101	1.518
C14	0.345	0.038	0.409
H15	2.511	1.107	0.467
S16	2.118	-0.078	-0.092

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7787	1.1079	2.4090	2.8910	2.2348	3.7115	4.3011	3.3484	2.7458	2.4651	2.2133	3.8283	3.3780	5.2544	4.9523
H2	1.7787		1.1100	3.0175	2.3471	2.2029	3.9609	3.8167	3.1396	2.4510	3.0908	2.1839	2.7640	2.8603	4.7757	4.6489
C3	1.1079	1.1100		2.2217	2.2103	1.5586	3.0899	3.3816	2.4851	2.2290	2.2004	1.5415	2.7501	2.4063	4.4582	4.1257
H4	2.4090	3.0175	2.2217		1.7752	1.1081	2.3614	2.8582	2.2044	4.1773	3.2597	3.1531	3.8980	3.3175	5.6206	4.7615
H5	2.8910	2.3471	2.2103	1.7752		1.1084	3.0409	2.4176	2.2108	4.1282	3.9300	3.3001	3.1375	3.0947	5.4931	4.7986
C6	2.2348	2.2029	1.5586	1.1081	1.1084		2.2026	2.2382	1.5533	3.4368	2.9098	2.4630	2.8575	2.4487	4.8412	4.0978
H7	3.7115	3.9609	3.0899	2.3614	3.0409	2.2026		1.7852	1.1115	3.8668	2.6953	2.8123	3.0733	2.1686	3.9829	2.8041
H8	4.3011	3.8167	3.3816	2.8582	2.4176	2.2382	1.7852		1.1072	4.2955	3.8165	3.3909	2.4587	2.2151	4.2109	3.1556
C9	3.3484	3.1396	2.4851	2.2044	2.2108	1.5533	1.1115	1.1072		3.4110	2.7442	2.4077	2.1820	1.5408	3.7786	2.7852
H10	2.7458	2.4510	2.2290	4.1773	4.1282	3.4368	3.8668	4.2955	3.4110		1.7908	1.1086	2.5017	2.2189	2.9196	3.2476
H11	2.4651	3.0908	2.2004	3.2597	3.9300	2.9098	2.6953	3.8165	2.7442	1.7908		1.1111	3.0832	2.1641	3.2654	2.9516
C12	2.2133	2.1839	1.5415	3.1531	3.3001	2.4630	2.8123	3.3909	2.4077	1.1086	1.1111		2.1806	1.5356	3.0412	2.8714
H13	3.8283	2.7640	2.7501	3.8980	3.1375	2.8575	3.0733	2.4587	2.1820	2.5017	3.0832	2.1806		1.1113	2.6407	2.4296
C14	3.3780	2.8603	2.4063	3.3175	3.0947	2.4487	2.1686	2.2151	1.5408	2.2189	2.1641	1.5356	1.1113		2.4162	1.8460
H15	5.2544	4.7757	4.4582	5.6206	5.4931	4.8412	3.9829	4.2109	3.7786	2.9196	3.2654	3.0412	2.6407	2.4162		1.3678
S16	4.9523	4.6489	4.1257	4.7615	4.7986	4.0978	2.8041	3.1556	2.7852	3.2476	2.9516	2.8714	2.4296	1.8460	1.3678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.631	H1	C3	C6	112.788
H1	C3	C12	112.278	H2	C3	C6	110.137
H2	C3	C12	109.829	C3	C6	H4	111.725
C3	C6	H5	110.808	C3	C6	C9	105.991
C3	C12	H10	113.507	C3	C12	H11	111.056
C3	C12	C14	102.889	H4	C6	H5	106.436
H4	C6	C9	110.735	H5	C6	C9	111.229
C6	C3	C12	105.209	C6	C9	H7	110.395
C6	C9	H8	113.492	C6	C9	C14	104.633
H7	C9	H8	107.145	H7	C9	C14	108.610
H8	C9	C14	112.514	C9	C14	C12	103.002
C9	C14	H13	109.656	C9	C14	S16	110.319
H10	C12	H11	107.560	H10	C12	C14	113.118
H11	C12	C14	108.641	C12	C14	H13	109.908
C12	C14	S16	115.930	H13	C14	S16	107.888
C14	S16	H15	96.357

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: PBEPBE/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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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	0.018
2	H	0.025
3	C	-0.036
4	H	0.024
5	H	0.024
6	C	-0.028
7	H	0.034
8	H	0.024
9	C	0.014
10	H	0.013
11	H	0.029
12	C	0.033
13	H	0.044
14	C	-0.211
15	H	0.082
16	S	-0.090

	x	y	z	Total
	-1.365	0.710	0.629	1.662
CHELPG
AIM
ESP

	x	y	z
x	12.884	0.288	-0.054
y	0.288	10.219	0.324
z	-0.054	0.324	8.654

<r²>	232.855
(<r²>)^1/2	15.260

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)