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	hartrees
Energy at 0K	-591.720691
Energy at 298.15K	-591.732199
Nuclear repulsion energy	297.124759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3036	52.55
2	A	3132	3022	15.01
3	A	3129	3019	3.99
4	A	3110	3001	12.71
5	A	3106	2997	3.93
6	A	3089	2980	33.02
7	A	3078	2970	19.73
8	A	3075	2967	14.13
9	A	3072	2965	12.90
10	A	2458	2371	38.11
11	A	1571	1516	1.31
12	A	1552	1498	9.09
13	A	1548	1493	4.87
14	A	1540	1486	2.00
15	A	1382	1334	7.62
16	A	1375	1327	2.21
17	A	1362	1315	0.49
18	A	1355	1307	0.79
19	A	1338	1291	0.72
20	A	1302	1257	14.32
21	A	1294	1248	3.33
22	A	1247	1203	10.37
23	A	1226	1183	1.46
24	A	1195	1153	6.05
25	A	1100	1062	0.37
26	A	1044	1008	3.32
27	A	1017	981	1.46
28	A	982	948	0.35
29	A	946	913	1.01
30	A	926	894	2.49
31	A	876	845	3.36
32	A	852	822	5.64
33	A	817	788	1.72
34	A	810	782	8.59
35	A	740	714	5.26
36	A	639	617	0.80
37	A	463	447	0.19
38	A	351	338	3.01
39	A	243	235	3.46
40	A	201	194	27.03
41	A	159	153	1.05
42	A	40	39	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-2.576	1.222	-0.765
H2	-2.295	1.148	0.983
C3	-1.936	0.794	0.011
H4	-2.492	-1.161	-0.887
H5	-2.417	-1.176	0.882
C6	-1.943	-0.781	-0.021
H7	-0.146	-1.399	-1.123
H8	-0.232	-2.111	0.505
C9	-0.441	-1.214	-0.084
H10	-0.205	2.162	0.286
H11	-0.200	1.259	-1.250
C12	-0.446	1.204	-0.184
H13	0.295	0.062	1.527
C14	0.323	0.023	0.435
H15	2.551	1.088	0.509
S16	2.148	-0.078	-0.101

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7717	1.0932	2.3882	2.9138	2.2286	3.5918	4.2678	3.3105	2.7579	2.4249	2.2079	3.8524	3.3584	5.2847	4.9442
H2	1.7717		1.0946	2.9777	2.3299	2.2031	3.9418	3.8862	3.1868	2.4248	3.0634	2.1872	2.8607	2.9012	4.8697	4.7346
C3	1.0932	1.0946		2.2220	2.2069	1.5751	3.0491	3.4034	2.5054	2.2233	2.1955	1.5581	2.7949	2.4240	4.5246	4.1777
H4	2.3882	2.9777	2.2220		1.7699	1.0932	2.3701	2.8189	2.2037	4.2010	3.3531	3.2055	3.8849	3.3275	5.6962	4.8296
H5	2.9138	2.3299	2.2069	1.7699		1.0938	3.0374	2.4059	2.1997	4.0485	3.9227	3.2690	3.0506	3.0236	5.4730	4.7972
C6	2.2286	2.2031	1.5751	1.0932	1.0938		2.1964	2.2297	1.5646	3.4313	2.9508	2.4914	2.8491	2.4468	4.8964	4.1518
H7	3.5918	3.9418	3.0491	2.3701	3.0374	2.1964		1.7790	1.0960	3.8295	2.6610	2.7827	3.0579	2.1605	4.0155	2.8377
H8	4.2678	3.8862	3.4034	2.8189	2.4059	2.2297	1.7790		1.0925	4.2782	3.7991	3.3919	2.4584	2.2054	4.2406	3.1884
C9	3.3105	3.1868	2.5054	2.2037	2.1997	1.5646	1.0960	1.0925		3.4044	2.7448	2.4200	2.1828	1.5433	3.8218	2.8274
H10	2.7579	2.4248	2.2233	4.2010	4.0485	3.4313	3.8295	4.2782	3.4044		1.7814	1.0939	2.4899	2.2083	2.9666	3.2715
H11	2.4249	3.0634	2.1955	3.3531	3.9227	2.9508	2.6610	3.7991	2.7448	1.7814		1.0951	3.0639	2.1540	3.2699	2.9359
C12	2.2079	2.1872	1.5581	3.2055	3.2690	2.4914	2.7827	3.3919	2.4200	1.0939	1.0951		2.1862	1.5388	3.0782	2.8942
H13	3.8524	2.8607	2.7949	3.8849	3.0506	2.8491	3.0579	2.4584	2.1828	2.4899	3.0639	2.1862		1.0929	2.6797	2.4704
C14	3.3584	2.9012	2.4240	3.3275	3.0236	2.4468	2.1605	2.2054	1.5433	2.2083	2.1540	1.5388	1.0929		2.4716	1.9053
H15	5.2847	4.8697	4.5246	5.6962	5.4730	4.8964	4.0155	4.2406	3.8218	2.9666	3.2699	3.0782	2.6797	2.4716		1.3762
S16	4.9442	4.7346	4.1777	4.8296	4.7972	4.1518	2.8377	3.1884	2.8274	3.2715	2.9359	2.8942	2.4704	1.9053	1.3762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	108.151	H1	C3	C6	112.010
H1	C3	C12	111.566	H2	C3	C6	109.914
H2	C3	C12	109.843	C3	C6	H4	111.486
C3	C6	H5	110.255	C3	C6	C9	105.873
C3	C12	H10	112.762	C3	C12	H11	110.471
C3	C12	C14	103.018	H4	C6	H5	108.048
H4	C6	C9	110.772	H5	C6	C9	110.422
C6	C3	C12	105.341	C6	C9	H7	110.031
C6	C9	H8	112.895	C6	C9	C14	103.858
H7	C9	H8	108.757	H7	C9	C14	108.702
H8	C9	C14	112.466	C9	C14	C12	103.469
C9	C14	H13	110.630	C9	C14	S16	109.699
H10	C12	H11	108.937	H10	C12	C14	112.932
H11	C12	C14	108.560	C12	C14	H13	111.211
C12	C14	S16	113.924	H13	C14	S16	107.878
C14	S16	H15	96.402

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B3LYP/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	ESP
1	H	0.196	0.037
2	H	0.195	0.030
3	C	-0.378	-0.016
4	H	0.198	0.069
5	H	0.197	0.076
6	C	-0.376	-0.198
7	H	0.212	0.110
8	H	0.204	0.059
9	C	-0.359	-0.070
10	H	0.190	0.045
11	H	0.213	0.058
12	C	-0.355	-0.091
13	H	0.231	0.110
14	C	-0.456	-0.029
15	H	0.069	0.213
16	S	0.020	-0.404

	x	y	z	Total
	-1.797	0.931	0.831	2.188
CHELPG
AIM
ESP	-1.840	0.904	0.886	2.234

	x	y	z
x	11.564	0.374	-0.108
y	0.374	8.816	0.446
z	-0.108	0.446	7.502

<r²>	236.742
(<r²>)^1/2	15.386

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)