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	hartrees
Energy at 0K	-44.347600
Energy at 298.15K	-44.359038
Nuclear repulsion energy	133.451054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3087	3008	125.03
2	A	3072	2994	34.20
3	A	3065	2987	10.18
4	A	3044	2966	25.66
5	A	3029	2952	10.63
6	A	3021	2944	50.20
7	A	3008	2931	64.60
8	A	3005	2929	48.94
9	A	2999	2922	8.90
10	A	2471	2408	37.02
11	A	1539	1500	1.53
12	A	1521	1483	7.75
13	A	1519	1480	5.69
14	A	1511	1472	1.72
15	A	1356	1321	4.99
16	A	1348	1313	0.39
17	A	1333	1299	0.87
18	A	1322	1289	2.24
19	A	1305	1272	0.25
20	A	1277	1244	17.32
21	A	1258	1226	1.64
22	A	1228	1197	8.26
23	A	1202	1172	1.48
24	A	1171	1141	5.80
25	A	1113	1085	0.25
26	A	1057	1030	2.29
27	A	995	970	0.84
28	A	979	954	0.69
29	A	953	929	3.02
30	A	924	900	1.52
31	A	879	856	3.71
32	A	838	817	4.24
33	A	804	784	2.76
34	A	799	778	9.22
35	A	732	714	6.95
36	A	631	615	0.57
37	A	455	444	0.26
38	A	345	337	2.85
39	A	235	229	3.55
40	A	180	176	21.86
41	A	149	145	1.01
42	A	40	39	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.195	1.275	-0.772
H2	-1.936	1.225	0.972
C3	-1.569	0.834	0.014
H4	-2.235	-1.124	-0.826
H5	-2.093	-1.113	0.932
C6	-1.631	-0.743	0.007
H7	0.110	-1.449	-1.151
H8	0.046	-2.148	0.476
C9	-0.147	-1.238	-0.104
H10	0.219	2.140	0.312
H11	0.181	1.301	-1.250
C12	-0.061	1.201	-0.183
H13	0.708	0.005	1.490
C14	0.690	-0.027	0.393
H15	2.971	0.990	0.381
S16	2.515	-0.201	-0.178

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7643	1.0973	2.4003	2.9355	2.2359	3.5882	4.2774	3.3097	2.7838	2.4228	2.2150	3.8932	3.3723	5.3005	4.9713
H2	1.7643		1.0986	2.9737	2.3440	2.2137	3.9809	3.9439	3.2287	2.4325	3.0698	2.2028	2.9580	2.9663	4.9482	4.8138
C3	1.0973	1.0986		2.2322	2.2155	1.5784	3.0638	3.4224	2.5153	2.2343	2.2080	1.5646	2.8374	2.4466	4.5574	4.2174
H4	2.4003	2.9737	2.2322		1.7633	1.0973	2.3895	2.8189	2.2124	4.2397	3.4491	3.2480	3.9114	3.3528	5.7471	4.8820
H5	2.9355	2.3440	2.2155	1.7633		1.0981	3.0506	2.4199	2.2082	4.0393	3.9697	3.2759	3.0674	3.0355	5.5112	4.8272
C6	2.2359	2.2137	1.5784	1.0973	1.0981		2.2066	2.2371	1.5679	3.4395	3.0066	2.5066	2.8685	2.4587	4.9315	4.1851
H7	3.5882	3.9809	3.0638	2.3895	3.0506	2.2066		1.7721	1.0992	3.8779	2.7528	2.8270	3.0735	2.1775	4.0599	2.8789
H8	4.2774	3.9439	3.4224	2.8189	2.4199	2.2371	1.7721		1.0962	4.2950	3.8590	3.4152	2.4697	2.2176	4.2906	3.2114
C9	3.3097	3.2287	2.5153	2.2124	2.2082	1.5679	1.0992	1.0962		3.4232	2.8047	2.4419	2.1939	1.5527	3.8624	2.8575
H10	2.7838	2.4325	2.2343	4.2397	4.0393	3.4395	3.8779	4.2950	3.4232		1.7738	1.0978	2.4876	2.2198	2.9839	3.3164
H11	2.4228	3.0698	2.2080	3.4491	3.9697	3.0066	2.7528	3.8590	2.8047	1.7738		1.0984	3.0766	2.1731	3.2472	2.9758
C12	2.2150	2.2028	1.5646	3.2480	3.2759	2.5066	2.8270	3.4152	2.4419	1.0978	1.0984		2.1959	1.5506	3.0911	2.9330
H13	3.8932	2.9580	2.8374	3.9114	3.0674	2.8685	3.0735	2.4697	2.1939	2.4876	3.0766	2.1959		1.0976	2.7057	2.4681
C14	3.3723	2.9663	2.4466	3.3528	3.0355	2.4587	2.1775	2.2176	1.5527	2.2198	2.1731	1.5506	1.0976		2.4980	1.9208
H15	5.3005	4.9482	4.5574	5.7471	5.5112	4.9315	4.0599	4.2906	3.8624	2.9839	3.2472	3.0911	2.7057	2.4980		1.3929
S16	4.9713	4.8138	4.2174	4.8820	4.8272	4.1851	2.8789	3.2114	2.8575	3.3164	2.9758	2.9330	2.4681	1.9208	1.3929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.920	H1	C3	C6	112.109
H1	C3	C12	111.420	H2	C3	C6	110.281
H2	C3	C12	110.378	C3	C6	H4	111.821
C3	C6	H5	110.451	C3	C6	C9	106.155
C3	C12	H10	112.936	C3	C12	H11	110.798
C3	C12	C14	103.505	H4	C6	H5	106.873
H4	C6	C9	110.990	H5	C6	C9	110.608
C6	C3	C12	105.783	C6	C9	H7	110.418
C6	C9	H8	113.027	C6	C9	C14	103.976
H7	C9	H8	107.642	H7	C9	C14	109.197
H8	C9	C14	112.543	C9	C14	C12	103.788
C9	C14	H13	110.567	C9	C14	S16	110.256
H10	C12	H11	107.735	H10	C12	C14	112.779
H11	C12	C14	109.045	C12	C14	H13	110.870
C12	C14	S16	114.910	H13	C14	S16	106.495
C14	S16	H15	96.548

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B3LYP/CEP-121G

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	0.137
2	H	0.135
3	C	-0.269
4	H	0.135
5	H	0.138
6	C	-0.267
7	H	0.152
8	H	0.149
9	C	-0.250
10	H	0.138
11	H	0.151
12	C	-0.212
13	H	0.176
14	C	-0.404
15	H	0.041
16	S	0.049

	x	y	z	Total
	-1.734	0.974	0.836	2.157
CHELPG
AIM
ESP

	x	y	z
x	13.556	0.149	-0.246
y	0.149	10.398	0.295
z	-0.246	0.295	8.972

<r²>	163.437
(<r²>)^1/2	12.784

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)