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	hartrees
Energy at 0K	-44.333843
Energy at 298.15K	-44.345225
Nuclear repulsion energy	133.138868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3039	184.81
2	A	3118	3019	26.69
3	A	3111	3012	7.81
4	A	3085	2988	22.22
5	A	3078	2981	13.43
6	A	3068	2971	40.27
7	A	3055	2959	78.73
8	A	3054	2957	56.43
9	A	3044	2948	14.59
10	A	2480	2402	58.56
11	A	1526	1478	1.13
12	A	1508	1461	8.86
13	A	1506	1459	6.16
14	A	1498	1451	0.84
15	A	1357	1315	7.59
16	A	1345	1303	0.14
17	A	1333	1291	1.17
18	A	1321	1280	2.25
19	A	1304	1263	0.73
20	A	1272	1231	16.10
21	A	1262	1222	5.66
22	A	1225	1186	7.41
23	A	1187	1150	1.24
24	A	1169	1132	4.65
25	A	1117	1081	0.26
26	A	1062	1029	2.02
27	A	985	953	1.21
28	A	975	944	0.42
29	A	953	923	5.90
30	A	925	895	1.60
31	A	884	856	3.96
32	A	839	812	9.66
33	A	808	783	3.07
34	A	787	762	10.42
35	A	732	709	9.46
36	A	622	603	1.09
37	A	453	439	0.46
38	A	344	333	3.60
39	A	236	229	5.13
40	A	189	183	25.57
41	A	154	149	1.41
42	A	42	41	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-2.229	1.314	-0.698
H2	-1.885	1.189	1.039
C3	-1.567	0.836	0.042
H4	-2.192	-1.084	-0.914
H5	-2.157	-1.148	0.857
C6	-1.635	-0.742	-0.026
H7	0.141	-1.499	-1.114
H8	0.030	-2.135	0.547
C9	-0.144	-1.244	-0.078
H10	0.227	2.157	0.261
H11	0.153	1.265	-1.284
C12	-0.064	1.200	-0.203
H13	0.712	0.036	1.499
C14	0.691	-0.018	0.398
H15	2.978	0.991	0.364
S16	2.516	-0.202	-0.181

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7754	1.1025	2.4077	2.9129	2.2432	3.7021	4.3066	3.3584	2.7689	2.4533	2.2242	3.8879	3.3922	5.3244	5.0080
H2	1.7754		1.1045	3.0125	2.3594	2.2193	3.9956	3.8672	3.1937	2.4501	3.0903	2.2041	2.8786	2.9161	4.9135	4.7735
C3	1.1025	1.1045		2.2338	2.2242	1.5807	3.1153	3.4099	2.5231	2.2391	2.2132	1.5658	2.8210	2.4404	4.5590	4.2182
H4	2.4077	3.0125	2.2338		1.7733	1.1028	2.3785	2.8594	2.2184	4.2120	3.3398	3.2018	3.9389	3.3427	5.7159	4.8458
H5	2.9129	2.3594	2.2242	1.7733		1.1033	3.0480	2.4191	2.2221	4.1185	3.9675	3.3192	3.1692	3.0982	5.5844	4.8793
C6	2.2432	2.2193	1.5807	1.1028	1.1033		2.2163	2.2449	1.5746	3.4580	2.9678	2.5044	2.9054	2.4732	4.9434	4.1889
H7	3.7021	3.9956	3.1153	2.3785	3.0480	2.2163		1.7814	1.1039	3.9075	2.7700	2.8562	3.0839	2.1869	4.0538	2.8623
H8	4.3066	3.8672	3.4099	2.8594	2.4191	2.2449	1.7814		1.1016	4.3061	3.8635	3.4194	2.4666	2.2226	4.3008	3.2323
C9	3.3584	3.1937	2.5231	2.2184	2.2221	1.5746	1.1039	1.1016		3.4386	2.7999	2.4489	2.2044	1.5581	3.8649	2.8585
H10	2.7689	2.4501	2.2391	4.2120	4.1185	3.4580	3.9075	4.3061	3.4386		1.7852	1.1031	2.5038	2.2286	2.9896	3.3162
H11	2.4533	3.0903	2.2132	3.3398	3.9675	2.9678	2.7700	3.8635	2.7999	1.7852		1.1037	3.0934	2.1831	3.2820	2.9918
C12	2.2242	2.2041	1.5658	3.2018	3.3192	2.5044	2.8562	3.4194	2.4489	1.1031	1.1037		2.2038	1.5544	3.1015	2.9360
H13	3.8879	2.8786	2.8210	3.9389	3.1692	2.9054	3.0839	2.4666	2.2044	2.5038	3.0934	2.2038		1.1025	2.7086	2.4765
C14	3.3922	2.9161	2.4404	3.3427	3.0982	2.4732	2.1869	2.2226	1.5581	2.2286	2.1831	1.5544	1.1025		2.4998	1.9230
H15	5.3244	4.9135	4.5590	5.7159	5.5844	4.9434	4.0538	4.3008	3.8649	2.9896	3.2820	3.1015	2.7086	2.4998		1.3903
S16	5.0080	4.7735	4.2182	4.8458	4.8793	4.1889	2.8623	3.2323	2.8585	3.3162	2.9918	2.9360	2.4765	1.9230	1.3903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.117	H1	C3	C6	112.219
H1	C3	C12	111.761	H2	C3	C6	110.220
H2	C3	C12	110.067	C3	C6	H4	111.455
C3	C6	H5	110.670	C3	C6	C9	106.191
C3	C12	H10	112.920	C3	C12	H11	110.818
C3	C12	C14	102.910	H4	C6	H5	106.992
H4	C6	C9	110.664	H5	C6	C9	110.927
C6	C3	C12	105.490	C6	C9	H7	110.439
C6	C9	H8	112.839	C6	C9	C14	104.271
H7	C9	H8	107.745	H7	C9	C14	109.290
H8	C9	C14	112.228	C9	C14	C12	103.769
C9	C14	H13	110.727	C9	C14	S16	109.955
H10	C12	H11	107.990	H10	C12	C14	112.886
H11	C12	C14	109.255	C12	C14	H13	110.936
C12	C14	S16	114.780	H13	C14	S16	106.716
C14	S16	H15	96.636

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B3LYP/CEP-31G

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	0.170
2	H	0.120
3	C	-0.292
4	H	0.148
5	H	0.137
6	C	-0.279
7	H	0.146
8	H	0.176
9	C	-0.267
10	H	0.167
11	H	0.148
12	C	-0.196
13	H	0.193
14	C	-0.395
15	H	0.033
16	S	-0.009

	x	y	z	Total
	-1.856	1.060	0.877	2.311
CHELPG
AIM
ESP

	x	y	z
x	12.862	0.119	-0.499
y	0.119	9.430	0.460
z	-0.499	0.460	7.404

<r²>	163.472
(<r²>)^1/2	12.786

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)