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	hartrees
Energy at 0K	-592.776484
Energy at 298.15K	-592.788402
Nuclear repulsion energy	302.362941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	2946	111.98
2	A	3221	2932	31.30
3	A	3217	2927	18.59
4	A	3201	2913	42.44
5	A	3191	2904	20.96
6	A	3185	2899	51.50
7	A	3173	2887	20.88
8	A	3168	2883	39.61
9	A	3167	2883	1.44
10	A	2845	2589	6.61
11	A	1646	1498	0.68
12	A	1621	1476	3.62
13	A	1620	1474	3.09
14	A	1608	1463	0.24
15	A	1489	1355	4.97
16	A	1472	1339	0.49
17	A	1460	1329	0.48
18	A	1443	1313	3.41
19	A	1415	1287	0.70
20	A	1391	1266	17.43
21	A	1374	1250	1.69
22	A	1339	1219	4.04
23	A	1310	1192	0.50
24	A	1272	1157	4.72
25	A	1199	1091	0.94
26	A	1122	1021	1.40
27	A	1069	973	0.10
28	A	1049	954	0.36
29	A	1019	927	1.54
30	A	994	905	1.55
31	A	949	864	6.69
32	A	942	858	0.61
33	A	886	807	1.93
34	A	865	787	3.68
35	A	801	729	1.91
36	A	668	608	0.26
37	A	492	448	0.08
38	A	392	357	1.44
39	A	267	243	2.40
40	A	216	196	18.36
41	A	177	161	0.51
42	A	40	36	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-2.581	1.231	-0.663
H2	-2.210	1.104	1.032
C3	-1.901	0.778	0.046
H4	-2.439	-1.123	-0.904
H5	-2.409	-1.192	0.831
C6	-1.908	-0.769	-0.030
H7	-0.137	-1.438	-1.094
H8	-0.221	-2.075	0.528
C9	-0.427	-1.202	-0.077
H10	-0.191	2.147	0.230
H11	-0.241	1.245	-1.269
C12	-0.445	1.188	-0.205
H13	0.308	0.087	1.476
C14	0.347	0.031	0.395
H15	2.525	1.046	0.487
S16	2.100	-0.075	-0.089

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7400	1.0821	2.3705	2.8518	2.2031	3.6448	4.2328	3.3020	2.7109	2.4176	2.1852	3.7721	3.3371	5.2378	4.8934
H2	1.7400		1.0839	2.9598	2.3131	2.1744	3.9093	3.7835	3.1185	2.4107	3.0323	2.1579	2.7515	2.8457	4.7674	4.6070
C3	1.0821	1.0839		2.1924	2.1808	1.5491	3.0532	3.3454	2.4711	2.1979	2.1685	1.5332	2.7200	2.3945	4.4560	4.0926
H4	2.3705	2.9598	2.1924		1.7370	1.0820	2.3313	2.8063	2.1770	4.1268	3.2516	3.1314	3.8304	3.2839	5.5931	4.7288
H5	2.8518	2.3131	2.1808	1.7370		1.0824	2.9884	2.3786	2.1799	4.0535	3.8796	3.2554	3.0711	3.0468	5.4289	4.7354
C6	2.2031	2.1744	1.5491	1.0820	1.0824		2.1719	2.2050	1.5437	3.3940	2.8934	2.4501	2.8126	2.4308	4.8184	4.0680
H7	3.6448	3.9093	3.0532	2.3313	2.9884	2.1719		1.7448	1.0845	3.8218	2.6909	2.7896	3.0214	2.1476	3.9695	2.8054
H8	4.2328	3.7835	3.3454	2.8063	2.3786	2.2050	1.7448		1.0816	4.2325	3.7752	3.3520	2.4191	2.1854	4.1572	3.1254
C9	3.3020	3.1185	2.4711	2.1770	2.1799	1.5437	1.0845	1.0816		3.3709	2.7285	2.3935	2.1471	1.5304	3.7529	2.7667
H10	2.7109	2.4107	2.1979	4.1268	4.0535	3.3940	3.8218	4.2325	3.3709		1.7493	1.0829	2.4589	2.1895	2.9424	3.2070
H11	2.4176	3.0323	2.1685	3.2516	3.8796	2.8934	2.6909	3.7752	2.7285	1.7493		1.0842	3.0292	2.1424	3.2827	2.9347
C12	2.1852	2.1579	1.5332	3.1314	3.2554	2.4501	2.7896	3.3520	2.3935	1.0829	1.0842		2.1462	1.5256	3.0533	2.8432
H13	3.7721	2.7515	2.7200	3.8304	3.0711	2.8126	3.0214	2.4191	2.1471	2.4589	3.0292	2.1462		1.0826	2.6105	2.3849
C14	3.3371	2.8457	2.3945	3.2839	3.0468	2.4308	2.1476	2.1854	1.5304	2.1895	2.1424	1.5256	1.0826		2.4044	1.8213
H15	5.2378	4.7674	4.4560	5.5931	5.4289	4.8184	3.9695	4.1572	3.7529	2.9424	3.2827	3.0533	2.6105	2.4044		1.3300
S16	4.8934	4.6070	4.0926	4.7288	4.7354	4.0680	2.8054	3.1254	2.7667	3.2070	2.9347	2.8432	2.3849	1.8213	1.3300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.899	H1	C3	C6	112.505
H1	C3	C12	112.190	H2	C3	C6	110.095
H2	C3	C12	109.891	C3	C6	H4	111.637
C3	C6	H5	110.688	C3	C6	C9	106.068
C3	C12	H10	113.180	C3	C12	H11	110.713
C3	C12	C14	103.033	H4	C6	H5	106.738
H4	C6	C9	110.783	H5	C6	C9	110.995
C6	C3	C12	105.288	C6	C9	H7	110.230
C6	C9	H8	113.082	C6	C9	C14	104.503
H7	C9	H8	107.317	H7	C9	C14	109.239
H8	C9	C14	112.448	C9	C14	C12	103.110
C9	C14	H13	109.307	C9	C14	S16	110.970
H10	C12	H11	107.645	H10	C12	C14	113.044
H11	C12	C14	109.178	C12	C14	H13	109.571
C12	C14	S16	116.034	H13	C14	S16	107.694
C14	S16	H15	98.252

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: HF/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	CHELPG	ESP
1	H	0.115	-0.038	-0.034
2	H	0.101	-0.048	-0.037
3	C	-0.224	0.171	0.185
4	H	0.110	0.001	0.034
5	H	0.108	0.013	0.045
6	C	-0.212	-0.105	-0.190
7	H	0.108	0.024	0.065
8	H	0.126	-0.038	0.004
9	C	-0.219	0.149	0.075
10	H	0.111	-0.006	0.013
11	H	0.103	-0.017	0.019
12	C	-0.179	-0.015	-0.060
13	H	0.123	0.011	0.067
14	C	-0.059	0.112	0.014
15	H	0.091	0.191	0.201
16	S	-0.204	-0.406	-0.403

	x	y	z	Total
	-1.610	0.736	0.706	1.905
CHELPG
AIM
ESP	-1.660	0.720	0.765	1.965

	x	y	z
x	12.729	0.180	-0.103
y	0.180	10.130	0.199
z	-0.103	0.199	8.785

<r²>	229.716
(<r²>)^1/2	15.156

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)