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	hartrees
Energy at 0K	-594.744765
Energy at 298.15K	-594.756405
HF Energy	-594.744765
Nuclear repulsion energy	301.494107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3001	71.26
2	A	3123	2987	20.92
3	A	3121	2985	3.25
4	A	3107	2972	22.80
5	A	3085	2950	40.62
6	A	3075	2942	30.11
7	A	3067	2934	27.92
8	A	3063	2930	10.55
9	A	3055	2922	14.08
10	A	2787	2666	7.30
11	A	1530	1463	1.41
12	A	1506	1440	7.44
13	A	1503	1438	5.35
14	A	1491	1426	0.57
15	A	1367	1308	8.70
16	A	1354	1295	0.34
17	A	1344	1286	0.95
18	A	1337	1279	0.99
19	A	1302	1245	0.82
20	A	1287	1231	15.78
21	A	1268	1212	2.06
22	A	1243	1189	6.03
23	A	1209	1157	0.60
24	A	1184	1132	5.43
25	A	1131	1081	0.56
26	A	1070	1024	1.28
27	A	1002	958	0.39
28	A	991	948	0.33
29	A	973	931	2.24
30	A	948	907	1.02
31	A	905	865	2.28
32	A	889	850	5.58
33	A	834	798	4.92
34	A	824	788	2.81
35	A	754	721	1.85
36	A	632	604	0.52
37	A	469	449	0.39
38	A	372	356	1.14
39	A	258	247	6.66
40	A	219	210	16.64
41	A	165	158	0.57
42	A	41	39	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-2.573	1.222	-0.712
H2	-2.242	1.135	1.009
C3	-1.905	0.782	0.031
H4	-2.482	-1.152	-0.859
H5	-2.380	-1.176	0.890
C6	-1.912	-0.770	-0.010
H7	-0.157	-1.398	-1.138
H8	-0.212	-2.102	0.478
C9	-0.432	-1.201	-0.096
H10	-0.187	2.152	0.254
H11	-0.219	1.256	-1.268
C12	-0.441	1.191	-0.198
H13	0.297	0.064	1.489
C14	0.346	0.023	0.396
H15	2.498	1.082	0.474
S16	2.107	-0.077	-0.085

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7548	1.0916	2.3804	2.8901	2.2133	3.5897	4.2476	3.2913	2.7370	2.4185	2.1935	3.7975	3.3448	5.2092	4.8973
H2	1.7548		1.0934	2.9633	2.3180	2.1861	3.9215	3.8582	3.1554	2.4144	3.0481	2.1691	2.7975	2.8832	4.7703	4.6458
C3	1.0916	1.0934		2.2060	2.1901	1.5530	3.0293	3.3744	2.4734	2.2089	2.1800	1.5372	2.7368	2.4037	4.4350	4.1047
H4	2.3804	2.9633	2.2060		1.7528	1.0916	2.3548	2.8010	2.1879	4.1745	3.3294	3.1768	3.8361	3.3102	5.6184	4.7767
H5	2.8901	2.3180	2.1901	1.7528		1.0923	3.0175	2.3934	2.1836	4.0362	3.9035	3.2470	3.0103	3.0189	5.3910	4.7215
C6	2.2133	2.1861	1.5530	1.0916	1.0923		2.1792	2.2145	1.5441	3.4045	2.9249	2.4590	2.7972	2.4284	4.8078	4.0798
H7	3.5897	3.9215	3.0293	2.3548	3.0175	2.1792		1.7637	1.0951	3.8140	2.6583	2.7689	3.0400	2.1511	3.9744	2.8249
H8	4.2476	3.8582	3.3744	2.8010	2.3934	2.2145	1.7637		1.0915	4.2609	3.7853	3.3694	2.4440	2.1992	4.1815	3.1305
C9	3.2913	3.1554	2.4734	2.1879	2.1836	1.5441	1.0951	1.0915		3.3806	2.7302	2.3937	2.1549	1.5320	3.7578	2.7770
H10	2.7370	2.4144	2.2089	4.1745	4.0362	3.4045	3.8140	4.2609	3.3806		1.7664	1.0926	2.4741	2.1997	2.8984	3.2168
H11	2.4185	3.0481	2.1800	3.3294	3.9035	2.9249	2.6583	3.7853	2.7302	1.7664		1.0946	3.0471	2.1469	3.2319	2.9306
C12	2.1935	2.1691	1.5372	3.1768	3.2470	2.4590	2.7689	3.3694	2.3937	1.0926	1.0946		2.1581	1.5281	3.0161	2.8479
H13	3.7975	2.7975	2.7368	3.8361	3.0103	2.7972	3.0400	2.4440	2.1549	2.4741	3.0471	2.1581		1.0940	2.6284	2.4024
C14	3.3448	2.8832	2.4037	3.3102	3.0189	2.4284	2.1511	2.1992	1.5320	2.1997	2.1469	1.5281	1.0940		2.3991	1.8282
H15	5.2092	4.7703	4.4350	5.6184	5.3910	4.8078	3.9744	4.1815	3.7578	2.8984	3.2319	3.0161	2.6284	2.3991		1.3446
S16	4.8973	4.6458	4.1047	4.7767	4.7215	4.0798	2.8249	3.1305	2.7770	3.2168	2.9306	2.8479	2.4024	1.8282	1.3446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.855	H1	C3	C6	112.457
H1	C3	C12	111.996	H2	C3	C6	110.179
H2	C3	C12	109.942	C3	C6	H4	111.870
C3	C6	H5	110.561	C3	C6	C9	105.995
C3	C12	H10	113.184	C3	C12	H11	110.727
C3	C12	C14	103.282	H4	C6	H5	106.757
H4	C6	C9	111.050	H5	C6	C9	110.671
C6	C3	C12	105.445	C6	C9	H7	110.156
C6	C9	H8	113.206	C6	C9	C14	104.261
H7	C9	H8	107.526	H7	C9	C14	108.790
H8	C9	C14	112.838	C9	C14	C12	102.923
C9	C14	H13	109.153	C9	C14	S16	111.163
H10	C12	H11	107.723	H10	C12	C14	113.095
H11	C12	C14	108.762	C12	C14	H13	109.667
C12	C14	S16	115.815	H13	C14	S16	107.942
C14	S16	H15	97.076

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: wB97X-D/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	0.131
2	H	0.127
3	C	-0.248
4	H	0.131
5	H	0.130
6	C	-0.241
7	H	0.143
8	H	0.142
9	C	-0.225
10	H	0.129
11	H	0.145
12	C	-0.195
13	H	0.173
14	C	-0.385
15	H	0.070
16	S	-0.027

	x	y	z	Total
	-1.606	0.820	0.696	1.933
CHELPG
AIM
ESP

	x	y	z
x	12.819	0.136	-0.117
y	0.136	10.125	0.267
z	-0.117	0.267	8.666

<r²>	230.348
(<r²>)^1/2	15.177

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)