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	hartrees
Energy at 0K	-594.602152
Energy at 298.15K	-594.613456
Nuclear repulsion energy	297.258454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3042	3018	78.93
2	A	3031	3007	22.96
3	A	3025	3002	6.02
4	A	3012	2989	22.37
5	A	2992	2969	43.49
6	A	2985	2962	35.01
7	A	2978	2955	22.43
8	A	2976	2953	13.43
9	A	2970	2947	11.65
10	A	2584	2564	22.56
11	A	1494	1483	0.20
12	A	1474	1463	2.90
13	A	1471	1459	0.93
14	A	1463	1452	0.26
15	A	1322	1311	1.51
16	A	1315	1305	1.47
17	A	1299	1289	0.36
18	A	1292	1282	2.42
19	A	1264	1255	0.26
20	A	1246	1237	19.62
21	A	1229	1219	1.20
22	A	1195	1185	8.59
23	A	1170	1161	0.62
24	A	1140	1131	5.85
25	A	1067	1059	0.32
26	A	1011	1003	1.98
27	A	964	957	0.38
28	A	949	942	0.61
29	A	925	918	0.81
30	A	893	887	2.58
31	A	857	850	1.39
32	A	835	828	3.27
33	A	792	786	3.07
34	A	783	777	5.73
35	A	720	715	3.60
36	A	609	605	0.61
37	A	446	442	0.33
38	A	348	345	1.85
39	A	239	237	3.43
40	A	192	190	17.12
41	A	157	156	0.71
42	A	41	41	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	-2.599	1.225	-0.740
H2	-2.298	1.145	1.000
C3	-1.937	0.787	0.022
H4	-2.505	-1.178	-0.870
H5	-2.412	-1.191	0.894
C6	-1.936	-0.785	-0.013
H7	-0.153	-1.422	-1.139
H8	-0.212	-2.119	0.494
C9	-0.436	-1.215	-0.092
H10	-0.206	2.176	0.279
H11	-0.221	1.293	-1.265
C12	-0.454	1.210	-0.190
H13	0.309	0.067	1.509
C14	0.344	0.027	0.407
H15	2.532	1.097	0.478
S16	2.142	-0.077	-0.090

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7681	1.1009	2.4082	2.9232	2.2382	3.6266	4.2905	3.3252	2.7693	2.4364	2.2150	3.8548	3.3782	5.2753	4.9597
H2	1.7681		1.1023	2.9893	2.3417	2.2097	3.9710	3.9073	3.1990	2.4409	3.0767	2.1959	2.8671	2.9293	4.8584	4.7328
C3	1.1009	1.1023		2.2315	2.2137	1.5728	3.0679	3.4127	2.5053	2.2333	2.2035	1.5564	2.7881	2.4344	4.5024	4.1709
H4	2.4082	2.9893	2.2315		1.7663	1.1009	2.3798	2.8289	2.2105	4.2246	3.3875	3.2201	3.8889	3.3461	5.6882	4.8385
H5	2.9232	2.3417	2.2137	1.7663		1.1015	3.0477	2.4210	2.2085	4.0717	3.9536	3.2824	3.0601	3.0521	5.4634	4.7905
C6	2.2382	2.2097	1.5728	1.1009	1.1015		2.2034	2.2384	1.5629	3.4415	2.9711	2.4917	2.8429	2.4566	4.8730	4.1401
H7	3.6266	3.9710	3.0679	2.3798	3.0477	2.2034		1.7762	1.1038	3.8673	2.7188	2.8140	3.0722	2.1765	4.0206	2.8591
H8	4.2905	3.9073	3.4127	2.8289	2.4210	2.2384	1.7762		1.1003	4.3004	3.8389	3.4074	2.4658	2.2193	4.2277	3.1709
C9	3.3252	3.1990	2.5053	2.2105	2.2085	1.5629	1.1038	1.1003		3.4189	2.7772	2.4273	2.1820	1.5497	3.8051	2.8181
H10	2.7693	2.4409	2.2333	4.2246	4.0717	3.4415	3.8673	4.3004	3.4189		1.7783	1.1017	2.4952	2.2212	2.9496	3.2749
H11	2.4364	3.0767	2.2035	3.3875	3.9536	2.9711	2.7188	3.8389	2.7772	1.7783		1.1029	3.0785	2.1715	3.2638	2.9732
C12	2.2150	2.1959	1.5564	3.2201	3.2824	2.4917	2.8140	3.4074	2.4273	1.1017	1.1029		2.1851	1.5462	3.0615	2.8991
H13	3.8548	2.8671	2.7881	3.8889	3.0601	2.8429	3.0722	2.4658	2.1820	2.4952	3.0785	2.1851		1.1028	2.6580	2.4367
C14	3.3782	2.9293	2.4344	3.3461	3.0521	2.4566	2.1765	2.2193	1.5497	2.2212	2.1715	1.5462	1.1028		2.4366	1.8689
H15	5.2753	4.8584	4.5024	5.6882	5.4634	4.8730	4.0206	4.2277	3.8051	2.9496	3.2638	3.0615	2.6580	2.4366		1.3611
S16	4.9597	4.7328	4.1709	4.8385	4.7905	4.1401	2.8591	3.1709	2.8181	3.2749	2.9732	2.8991	2.4367	1.8689	1.3611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.740	H1	C3	C6	112.478
H1	C3	C12	111.781	H2	C3	C6	110.144
H2	C3	C12	110.189	C3	C6	H4	111.948
C3	C6	H5	110.506	C3	C6	C9	106.062
C3	C12	H10	113.213	C3	C12	H11	110.755
C3	C12	C14	103.368	H4	C6	H5	106.646
H4	C6	C9	110.971	H5	C6	C9	110.776
C6	C3	C12	105.553	C6	C9	H7	110.241
C6	C9	H8	113.236	C6	C9	C14	104.227
H7	C9	H8	107.386	H7	C9	C14	109.065
H8	C9	C14	112.646	C9	C14	C12	103.265
C9	C14	H13	109.542	C9	C14	S16	110.703
H10	C12	H11	107.534	H10	C12	C14	112.963
H11	C12	C14	108.962	C12	C14	H13	110.022
C12	C14	S16	115.866	H13	C14	S16	107.340
C14	S16	H15	96.675

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: BLYP/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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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	0.084
2	H	0.086
3	C	-0.164
4	H	0.087
5	H	0.087
6	C	-0.163
7	H	0.100
8	H	0.091
9	C	-0.155
10	H	0.077
11	H	0.100
12	C	-0.140
13	H	0.111
14	C	-0.189
15	H	0.050
16	S	-0.063

	x	y	z	Total
	-1.599	0.759	0.668	1.892
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	236.366
(<r²>)^1/2	15.374

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)