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	hartrees
Energy at 0K	-592.685342
Energy at 298.15K	-592.696779
Nuclear repulsion energy	303.697781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3050	3013	32.55
2	A	3039	3002	7.63
3	A	3033	2996	6.32
4	A	3025	2988	16.66
5	A	2997	2960	32.09
6	A	2983	2946	17.45
7	A	2977	2940	20.06
8	A	2964	2928	10.13
9	A	2957	2921	1.62
10	A	2610	2578	3.67
11	A	1445	1427	3.83
12	A	1421	1403	14.06
13	A	1416	1399	7.78
14	A	1405	1388	3.64
15	A	1298	1282	11.66
16	A	1288	1272	1.27
17	A	1276	1260	2.40
18	A	1271	1256	2.50
19	A	1241	1226	0.29
20	A	1223	1208	11.84
21	A	1209	1194	3.71
22	A	1186	1171	5.96
23	A	1153	1138	0.43
24	A	1128	1115	5.52
25	A	1107	1094	1.19
26	A	1053	1040	0.47
27	A	974	962	0.66
28	A	964	952	2.08
29	A	938	927	3.04
30	A	927	915	0.41
31	A	898	887	1.78
32	A	850	839	6.44
33	A	818	808	5.87
34	A	796	786	0.53
35	A	726	717	1.72
36	A	605	598	0.92
37	A	457	451	0.86
38	A	368	363	0.83
39	A	248	245	6.51
40	A	195	193	15.86
41	A	167	165	1.39
42	A	41	40	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-2.576	1.227	-0.684
H2	-2.205	1.112	1.038
C3	-1.885	0.770	0.040
H4	-2.446	-1.146	-0.889
H5	-2.375	-1.192	0.871
C6	-1.887	-0.768	-0.020
H7	-0.116	-1.370	-1.138
H8	-0.185	-2.095	0.482
C9	-0.416	-1.184	-0.090
H10	-0.175	2.159	0.211
H11	-0.214	1.200	-1.289
C12	-0.440	1.175	-0.207
H13	0.283	0.082	1.507
C14	0.340	0.033	0.405
H15	2.457	1.124	0.429
S16	2.080	-0.079	-0.082

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7657	1.1002	2.3860	2.8833	2.2131	3.6059	4.2562	3.2915	2.7263	2.4384	2.1895	3.7800	3.3340	5.1558	4.8737
H2	1.7657		1.1025	2.9789	2.3165	2.1811	3.9064	3.8310	3.1220	2.4291	3.0638	2.1613	2.7335	2.8359	4.7021	4.5869
C3	1.1002	1.1025		2.2028	2.1869	1.5399	3.0163	3.3612	2.4487	2.2094	2.1779	1.5212	2.7071	2.3724	4.3741	4.0575
H4	2.3860	2.9789	2.2028		1.7625	1.1003	2.3544	2.8095	2.1821	4.1586	3.2635	3.1433	3.8341	3.2910	5.5618	4.7206
H5	2.8833	2.3165	2.1869	1.7625		1.1010	3.0285	2.4004	2.1820	4.0627	3.8806	3.2421	3.0152	3.0151	5.3767	4.6903
C6	2.2131	2.1811	1.5399	1.1003	1.1010		2.1791	2.2158	1.5303	3.3991	2.8782	2.4303	2.7866	2.4050	4.7597	4.0276
H7	3.6059	3.9064	3.0163	2.3544	3.0285	2.1791		1.7764	1.1057	3.7783	2.5762	2.7289	3.0436	2.1347	3.9103	2.7578
H8	4.2562	3.8310	3.3612	2.8095	2.4004	2.2158	1.7764		1.1002	4.2631	3.7412	3.3518	2.4515	2.1939	4.1650	3.0850
C9	3.2915	3.1220	2.4487	2.1821	2.1820	1.5303	1.1057	1.1002		3.3656	2.6765	2.3624	2.1549	1.5165	3.7218	2.7305
H10	2.7263	2.4291	2.2094	4.1586	4.0627	3.3991	3.7783	4.2631	3.3656		1.7803	1.1014	2.4913	2.1960	2.8373	3.1912
H11	2.4384	3.0638	2.1779	3.2635	3.8806	2.8782	2.5762	3.7412	2.6765	1.7803		1.1051	3.0521	2.1299	3.1762	2.8908
C12	2.1895	2.1613	1.5212	3.1433	3.2421	2.4303	2.7289	3.3518	2.3624	1.1014	1.1051		2.1580	1.5120	2.9663	2.8178
H13	3.7800	2.7335	2.7071	3.8341	3.0152	2.7866	3.0436	2.4515	2.1549	2.4913	3.0521	2.1580		1.1049	2.6415	2.4047
C14	3.3340	2.8359	2.3724	3.2910	3.0151	2.4050	2.1347	2.1939	1.5165	2.1960	2.1299	1.5120	1.1049		2.3815	1.8107
H15	5.1558	4.7021	4.3741	5.5618	5.3767	4.7597	3.9103	4.1650	3.7218	2.8373	3.1762	2.9663	2.6415	2.3815		1.3595
S16	4.8737	4.5869	4.0575	4.7206	4.6903	4.0276	2.7578	3.0850	2.7305	3.1912	2.8908	2.8178	2.4047	1.8107	1.3595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.564	H1	C3	C6	112.860
H1	C3	C12	112.287	H2	C3	C6	110.164
H2	C3	C12	109.893	C3	C6	H4	112.014
C3	C6	H5	110.707	C3	C6	C9	105.797
C3	C12	H10	113.838	C3	C12	H11	111.056
C3	C12	C14	102.915	H4	C6	H5	106.380
H4	C6	C9	111.039	H5	C6	C9	110.989
C6	C3	C12	105.109	C6	C9	H7	110.486
C6	C9	H8	113.772	C6	C9	C14	104.250
H7	C9	H8	107.278	H7	C9	C14	107.967
H8	C9	C14	112.981	C9	C14	C12	102.529
C9	C14	H13	109.573	C9	C14	S16	109.987
H10	C12	H11	107.570	H10	C12	C14	113.406
H11	C12	C14	107.933	C12	C14	H13	110.128
C12	C14	S16	115.710	H13	C14	S16	108.700
C14	S16	H15	96.354

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: LSDA/6-311G**

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	0.163
2	H	0.162
3	C	-0.313
4	H	0.164
5	H	0.164
6	C	-0.301
7	H	0.180
8	H	0.175
9	C	-0.298
10	H	0.162
11	H	0.180
12	C	-0.262
13	H	0.212
14	C	-0.467
15	H	0.099
16	S	-0.019

	x	y	z	Total
	-1.566	0.847	0.655	1.897
CHELPG
AIM
ESP

	x	y	z
x	13.403	0.136	-0.090
y	0.136	10.587	0.255
z	-0.090	0.255	9.020

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: LSDA/6-311G**

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)