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	hartrees
Energy at 0K	-594.764176
Energy at 298.15K	-594.775672
Nuclear repulsion energy	299.735781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3003	73.88
2	A	3103	2992	23.09
3	A	3097	2987	7.09
4	A	3084	2974	23.93
5	A	3064	2954	44.24
6	A	3056	2947	36.54
7	A	3049	2940	30.74
8	A	3046	2937	9.51
9	A	3041	2933	13.11
10	A	2678	2582	14.29
11	A	1526	1471	0.85
12	A	1504	1450	5.36
13	A	1500	1446	3.83
14	A	1491	1437	0.31
15	A	1359	1311	5.46
16	A	1348	1300	0.62
17	A	1335	1288	0.68
18	A	1326	1279	2.08
19	A	1298	1252	0.39
20	A	1281	1235	16.66
21	A	1261	1216	2.12
22	A	1231	1187	6.51
23	A	1202	1159	0.77
24	A	1173	1131	4.67
25	A	1110	1070	0.49
26	A	1049	1012	1.60
27	A	992	956	0.37
28	A	979	944	0.56
29	A	956	922	1.64
30	A	929	895	1.65
31	A	887	855	2.06
32	A	869	838	5.01
33	A	820	790	3.27
34	A	810	781	4.37
35	A	745	718	2.22
36	A	626	604	0.45
37	A	460	444	0.27
38	A	364	351	1.39
39	A	248	239	3.16
40	A	194	187	17.77
41	A	162	156	0.82
42	A	42	40	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-2.581	1.220	-0.728
H2	-2.272	1.138	1.000
C3	-1.919	0.783	0.025
H4	-2.485	-1.163	-0.868
H5	-2.395	-1.184	0.885
C6	-1.921	-0.778	-0.013
H7	-0.149	-1.416	-1.131
H8	-0.211	-2.105	0.494
C9	-0.432	-1.207	-0.092
H10	-0.199	2.160	0.273
H11	-0.218	1.280	-1.260
C12	-0.447	1.200	-0.191
H13	0.306	0.066	1.497
C14	0.345	0.026	0.402
H15	2.510	1.090	0.465
S16	2.121	-0.077	-0.088

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7579	1.0944	2.3897	2.9019	2.2223	3.6086	4.2618	3.3039	2.7498	2.4229	2.2005	3.8236	3.3564	5.2302	4.9191
H2	1.7579		1.0958	2.9717	2.3280	2.1953	3.9457	3.8750	3.1744	2.4238	3.0579	2.1802	2.8360	2.9058	4.8118	4.6859
C3	1.0944	1.0958		2.2151	2.1992	1.5610	3.0500	3.3871	2.4870	2.2177	2.1895	1.5449	2.7624	2.4167	4.4610	4.1317
H4	2.3897	2.9717	2.2151		1.7560	1.0944	2.3638	2.8125	2.1956	4.1925	3.3558	3.1932	3.8596	3.3223	5.6395	4.7960
H5	2.9019	2.3280	2.1992	1.7560		1.0950	3.0275	2.4024	2.1936	4.0482	3.9265	3.2617	3.0392	3.0347	5.4231	4.7509
C6	2.2223	2.1953	1.5610	1.0944	1.0950		2.1895	2.2227	1.5517	3.4175	2.9473	2.4725	2.8201	2.4398	4.8318	4.1025
H7	3.6086	3.9457	3.0500	2.3638	3.0275	2.1895		1.7661	1.0973	3.8422	2.6992	2.7953	3.0516	2.1621	3.9875	2.8344
H8	4.2618	3.8750	3.3871	2.8125	2.4024	2.2227	1.7661		1.0940	4.2706	3.8116	3.3828	2.4467	2.2039	4.1965	3.1445
C9	3.3039	3.1744	2.4870	2.1956	2.1936	1.5517	1.0973	1.0940		3.3951	2.7558	2.4089	2.1655	1.5387	3.7735	2.7914
H10	2.7498	2.4238	2.2177	4.1925	4.0482	3.4175	3.8422	4.2706	3.3951		1.7684	1.0952	2.4778	2.2063	2.9183	3.2428
H11	2.4229	3.0579	2.1895	3.3558	3.9265	2.9473	2.6992	3.8116	2.7558	1.7684		1.0967	3.0579	2.1569	3.2331	2.9466
C12	2.2005	2.1802	1.5449	3.1932	3.2617	2.4725	2.7953	3.3828	2.4089	1.0952	1.0967		2.1685	1.5353	3.0307	2.8696
H13	3.8236	2.8360	2.7624	3.8596	3.0392	2.8201	3.0516	2.4467	2.1655	2.4778	3.0579	2.1685		1.0964	2.6398	2.4138
C14	3.3564	2.9058	2.4167	3.3223	3.0347	2.4398	2.1621	2.2039	1.5387	2.2063	2.1569	1.5353	1.0964		2.4129	1.8450
H15	5.2302	4.8118	4.4610	5.6395	5.4231	4.8318	3.9875	4.1965	3.7735	2.9183	3.2331	3.0307	2.6398	2.4129		1.3492
S16	4.9191	4.6859	4.1317	4.7960	4.7509	4.1025	2.8344	3.1445	2.7914	3.2428	2.9466	2.8696	2.4138	1.8450	1.3492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.761	H1	C3	C6	112.438
H1	C3	C12	111.828	H2	C3	C6	110.209
H2	C3	C12	110.138	C3	C6	H4	111.868
C3	C6	H5	110.569	C3	C6	C9	106.069
C3	C12	H10	113.176	C3	C12	H11	110.817
C3	C12	C14	103.364	H4	C6	H5	106.661
H4	C6	C9	110.969	H5	C6	C9	110.772
C6	C3	C12	105.511	C6	C9	H7	110.316
C6	C9	H8	113.172	C6	C9	C14	104.272
H7	C9	H8	107.404	H7	C9	C14	109.062
H8	C9	C14	112.579	C9	C14	C12	103.191
C9	C14	H13	109.384	C9	C14	S16	110.845
H10	C12	H11	107.568	H10	C12	C14	112.944
H11	C12	C14	108.927	C12	C14	H13	109.846
C12	C14	S16	115.886	H13	C14	S16	107.558
C14	S16	H15	96.894

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B3LYP/6-31+G**

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	ESP
1	H	0.144	-0.015
2	H	0.145	-0.022
3	C	-0.315	0.115
4	H	0.145	0.033
5	H	0.146	0.044
6	C	-0.292	-0.160
7	H	0.157	0.065
8	H	0.152	0.014
9	C	-0.292	0.051
10	H	0.141	0.007
11	H	0.163	0.003
12	C	-0.335	-0.008
13	H	0.176	0.068
14	C	-0.143	-0.008
15	H	0.055	0.199
16	S	-0.048	-0.386

	x	y	z	Total
	-1.610	0.774	0.685	1.913
CHELPG
AIM
ESP	-1.655	0.759	0.750	1.969

	x	y	z
x	13.667	0.078	-0.072
y	0.078	10.839	-0.038
z	-0.072	-0.038	9.677

<r²>	233.343
(<r²>)^1/2	15.276

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)