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	hartrees
Energy at 0K	-594.634518
Energy at 298.15K
HF Energy	-594.634518
Nuclear repulsion energy	299.501609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3071	3018	84.22
2	A	3060	3007	25.55
3	A	3054	3001	6.51
4	A	3040	2988	24.16
5	A	3015	2963	55.42
6	A	3005	2953	45.39
7	A	3001	2949	37.71
8	A	2997	2945	19.04
9	A	2992	2940	6.20
10	A	2634	2589	18.73
11	A	1495	1470	0.74
12	A	1474	1449	5.31
13	A	1469	1444	2.77
14	A	1460	1435	0.24
15	A	1328	1305	4.90
16	A	1320	1297	1.18
17	A	1304	1282	0.40
18	A	1300	1278	1.67
19	A	1269	1247	0.30
20	A	1255	1233	16.70
21	A	1233	1212	2.05
22	A	1205	1185	7.54
23	A	1176	1156	0.81
24	A	1150	1130	4.56
25	A	1089	1070	0.32
26	A	1028	1011	1.81
27	A	971	954	0.45
28	A	961	945	0.63
29	A	940	924	1.59
30	A	912	896	1.71
31	A	869	854	2.25
32	A	851	836	4.43
33	A	802	788	3.50
34	A	798	784	4.84
35	A	729	717	2.24
36	A	615	604	0.47
37	A	454	446	0.30
38	A	359	353	1.40
39	A	243	239	3.01
40	A	188	184	17.37
41	A	159	156	0.52
42	A	5i	5i	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	-2.573	1.216	-0.750
H2	-2.281	1.155	0.990
C3	-1.918	0.787	0.020
H4	-2.512	-1.177	-0.834
H5	-2.369	-1.172	0.924
C6	-1.922	-0.778	0.001
H7	-0.164	-1.385	-1.162
H8	-0.202	-2.120	0.452
C9	-0.434	-1.207	-0.110
H10	-0.188	2.160	0.280
H11	-0.205	1.279	-1.262
C12	-0.442	1.200	-0.190
H13	0.294	0.050	1.501
C14	0.343	0.019	0.402
H15	2.482	1.119	0.432
S16	2.122	-0.078	-0.082

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7652	1.0978	2.3953	2.9227	2.2274	3.5691	4.2654	3.2945	2.7647	2.4235	2.2041	3.8272	3.3565	5.1924	4.9161
H2	1.7652		1.0992	2.9702	2.3295	2.2007	3.9452	3.9162	3.1935	2.4276	3.0644	2.1854	2.8481	2.9192	4.7953	4.6961
C3	1.0978	1.0992		2.2224	2.2035	1.5645	3.0317	3.4032	2.4888	2.2245	2.1950	1.5478	2.7626	2.4189	4.4320	4.1332
H4	2.3953	2.9702	2.2224		1.7639	1.0978	2.3793	2.8063	2.2003	4.2166	3.3960	3.2174	3.8515	3.3334	5.6402	4.8211
H5	2.9227	2.3295	2.2035	1.7639		1.0985	3.0427	2.4114	2.1939	4.0337	3.9319	3.2526	2.9864	3.0078	5.3870	4.7300
C6	2.2274	2.2007	1.5645	1.0978	1.0985		2.1935	2.2275	1.5524	3.4226	2.9611	2.4776	2.8013	2.4346	4.8142	4.1046
H7	3.5691	3.9452	3.0317	2.3793	3.0427	2.1935		1.7744	1.1009	3.8271	2.6658	2.7757	3.0601	2.1625	3.9765	2.8461
H8	4.2654	3.9162	3.4032	2.8063	2.4114	2.2275	1.7744		1.0973	4.2836	3.8065	3.3902	2.4614	2.2086	4.2072	3.1396
C9	3.2945	3.1935	2.4888	2.2003	2.1939	1.5524	1.1009	1.0973		3.3981	2.7487	2.4081	2.1695	1.5394	3.7691	2.7941
H10	2.7647	2.4276	2.2245	4.2166	4.0337	3.4226	3.8271	4.2836	3.3981		1.7758	1.0985	2.4846	2.2089	2.8693	3.2366
H11	2.4235	3.0644	2.1950	3.3960	3.9319	2.9611	2.6658	3.8065	2.7487	1.7758		1.1001	3.0645	2.1576	3.1803	2.9412
C12	2.2041	2.1854	1.5478	3.2174	3.2526	2.4776	2.7757	3.3902	2.4081	1.0985	1.1001		2.1732	1.5366	2.9900	2.8668
H13	3.8272	2.8481	2.7626	3.8515	2.9864	2.8013	3.0601	2.4614	2.1695	2.4846	3.0645	2.1732		1.1006	2.6594	2.4213
C14	3.3565	2.9192	2.4189	3.3334	3.0078	2.4346	2.1625	2.2086	1.5394	2.2089	2.1576	1.5366	1.1006		2.4050	1.8457
H15	5.1924	4.7953	4.4320	5.6402	5.3870	4.8142	3.9765	4.2072	3.7691	2.8693	3.1803	2.9900	2.6594	2.4050		1.3519
S16	4.9161	4.6961	4.1332	4.8211	4.7300	4.1046	2.8461	3.1396	2.7941	3.2366	2.9412	2.8668	2.4213	1.8457	1.3519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.753	H1	C3	C6	112.573
H1	C3	C12	112.009	H2	C3	C6	110.171
H2	C3	C12	109.949	C3	C6	H4	111.932
C3	C6	H5	110.586	C3	C6	C9	105.983
C3	C12	H10	113.395	C3	C12	H11	110.814
C3	C12	C14	103.264	H4	C6	H5	106.651
H4	C6	C9	111.067	H5	C6	C9	110.690
C6	C3	C12	105.420	C6	C9	H7	110.282
C6	C9	H8	113.367	C6	C9	C14	104.218
H7	C9	H8	107.431	H7	C9	C14	108.732
H8	C9	C14	112.748	C9	C14	C12	102.984
C9	C14	H13	109.134	C9	C14	S16	111.103
H10	C12	H11	107.621	H10	C12	C14	113.073
H11	C12	C14	108.600	C12	C14	H13	109.513
C12	C14	S16	115.955	H13	C14	S16	107.965
C14	S16	H15	96.942

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B97D3/6-31+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
1	H	0.152
2	H	0.153
3	C	-0.326
4	H	0.153
5	H	0.154
6	C	-0.314
7	H	0.165
8	H	0.159
9	C	-0.319
10	H	0.149
11	H	0.171
12	C	-0.368
13	H	0.184
14	C	-0.111
15	H	0.063
16	S	-0.065

	x	y	z	Total
	-1.635	0.770	0.640	1.917
CHELPG
AIM
ESP

	x	y	z
x	14.020	0.062	-0.051
y	0.062	11.130	-0.059
z	-0.051	-0.059	9.885

<r²>	233.287
(<r²>)^1/2	15.274

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)