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	hartrees
Energy at 0K	-591.742456
Energy at 298.15K	-591.754023
Nuclear repulsion energy	301.153633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3024	42.07
2	A	3154	3012	11.39
3	A	3149	3007	4.01
4	A	3135	2994	12.92
5	A	3106	2966	25.76
6	A	3099	2960	24.47
7	A	3093	2954	16.82
8	A	3087	2948	8.78
9	A	3081	2942	7.11
10	A	2732	2608	14.51
11	A	1560	1490	2.14
12	A	1538	1469	12.01
13	A	1537	1467	6.02
14	A	1526	1457	2.80
15	A	1377	1315	9.91
16	A	1366	1304	1.75
17	A	1357	1296	1.45
18	A	1352	1291	1.00
19	A	1333	1273	0.46
20	A	1306	1247	10.61
21	A	1287	1229	5.13
22	A	1249	1193	6.26
23	A	1222	1167	1.33
24	A	1201	1147	4.58
25	A	1113	1062	0.58
26	A	1059	1011	1.91
27	A	1009	964	1.06
28	A	998	953	0.69
29	A	966	922	1.51
30	A	943	901	1.72
31	A	895	855	4.52
32	A	882	842	2.86
33	A	834	796	5.82
34	A	827	789	0.03
35	A	747	714	3.01
36	A	629	601	0.85
37	A	462	441	0.38
38	A	371	354	1.60
39	A	248	236	1.80
40	A	214	205	24.06
41	A	163	155	0.27
42	A	36	35	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.562	1.200	-0.749
H2	-2.252	1.155	0.993
C3	-1.909	0.787	0.022
H4	-2.511	-1.178	-0.806
H5	-2.323	-1.160	0.952
C6	-1.911	-0.779	0.015
H7	-0.166	-1.330	-1.183
H8	-0.187	-2.118	0.413
C9	-0.423	-1.199	-0.126
H10	-0.182	2.157	0.247
H11	-0.202	1.229	-1.274
C12	-0.432	1.193	-0.204
H13	0.272	0.048	1.504
C14	0.349	0.022	0.412
H15	2.485	1.077	0.494
S16	2.099	-0.076	-0.082

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7698	1.0920	2.3800	2.9197	2.2191	3.5120	4.2438	3.2744	2.7517	2.4176	2.1987	3.7994	3.3490	5.1992	4.8792
H2	1.7698		1.0934	2.9579	2.3170	2.1943	3.9070	3.9143	3.1844	2.4176	3.0567	2.1784	2.8032	2.8966	4.7638	4.6485
C3	1.0920	1.0934		2.2155	2.1968	1.5655	2.9954	3.4000	2.4847	2.2161	2.1884	1.5486	2.7383	2.4164	4.4288	4.1019
H4	2.3800	2.9579	2.2155		1.7686	1.0919	2.3790	2.7877	2.1952	4.2015	3.3680	3.2102	3.8186	3.3322	5.6326	4.7949
H5	2.9197	2.3170	2.1968	1.7686		1.0929	3.0394	2.4025	2.1843	4.0101	3.8936	3.2323	2.9146	2.9712	5.3220	4.6690
C6	2.2191	2.1943	1.5655	1.0919	1.0929		2.1868	2.2198	1.5523	3.4148	2.9346	2.4745	2.7690	2.4308	4.7953	4.0728
H7	3.5120	3.9070	2.9954	2.3790	3.0394	2.1868		1.7802	1.0959	3.7689	2.5618	2.7200	3.0517	2.1540	3.9540	2.8143
H8	4.2438	3.9143	3.4000	2.7877	2.4025	2.2198	1.7802		1.0916	4.2783	3.7488	3.3775	2.4686	2.2063	4.1654	3.1052
C9	3.2744	3.1844	2.4847	2.1952	2.1843	1.5523	1.0959	1.0916		3.3851	2.6953	2.3937	2.1670	1.5420	3.7444	2.7619
H10	2.7517	2.4176	2.2161	4.2015	4.0101	3.4148	3.7689	4.2783	3.3851		1.7809	1.0927	2.4964	2.2062	2.8877	3.2091
H11	2.4176	3.0567	2.1884	3.3680	3.8936	2.9346	2.5618	3.7488	2.6953	1.7809		1.0948	3.0554	2.1460	3.2198	2.9023
C12	2.1987	2.1784	1.5486	3.2102	3.2323	2.4745	2.7200	3.3775	2.3937	1.0927	1.0948		2.1733	1.5371	3.0015	2.8347
H13	3.7994	2.8032	2.7383	3.8186	2.9146	2.7690	3.0517	2.4686	2.1670	2.4964	3.0554	2.1733		1.0948	2.6412	2.4230
C14	3.3490	2.8966	2.4164	3.3322	2.9712	2.4308	2.1540	2.2063	1.5420	2.2062	2.1460	1.5371	1.0948		2.3831	1.8212
H15	5.1992	4.7638	4.4288	5.6326	5.3220	4.7953	3.9540	4.1654	3.7444	2.8877	3.2198	3.0015	2.6412	2.3831		1.3447
S16	4.8792	4.6485	4.1019	4.7949	4.6690	4.0728	2.8143	3.1052	2.7619	3.2091	2.9023	2.8347	2.4230	1.8212	1.3447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	108.157	H1	C3	C6	112.012
H1	C3	C12	111.576	H2	C3	C6	109.961
H2	C3	C12	109.880	C3	C6	H4	111.727
C3	C6	H5	110.187	C3	C6	C9	105.677
C3	C12	H10	112.942	C3	C12	H11	110.584
C3	C12	C14	103.090	H4	C6	H5	108.097
H4	C6	C9	111.041	H5	C6	C9	110.118
C6	C3	C12	105.240	C6	C9	H7	110.144
C6	C9	H8	113.041	C6	C9	C14	103.551
H7	C9	H8	108.943	H7	C9	C14	108.299
H8	C9	C14	112.688	C9	C14	C12	102.047
C9	C14	H13	109.366	C9	C14	S16	110.143
H10	C12	H11	109.003	H10	C12	C14	112.967
H11	C12	C14	108.067	C12	C14	H13	110.195
C12	C14	S16	114.890	H13	C14	S16	109.878
C14	S16	H15	96.495

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B1B95/3-21G*

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	0.218
2	H	0.216
3	C	-0.420
4	H	0.218
5	H	0.218
6	C	-0.416
7	H	0.228
8	H	0.225
9	C	-0.414
10	H	0.211
11	H	0.230
12	C	-0.403
13	H	0.246
14	C	-0.433
15	H	0.129
16	S	-0.053

	x	y	z	Total
	-1.551	0.803	0.688	1.877
CHELPG
AIM
ESP

	x	y	z
x	11.187	0.256	-0.069
y	0.256	8.824	0.295
z	-0.069	0.295	7.664

<r²>	229.754
(<r²>)^1/2	15.158

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)