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	hartrees
Energy at 0K	-589.710456
Energy at 298.15K	-589.721937
Nuclear repulsion energy	302.208757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3083	3027	22.88
2	A	3071	3015	6.18
3	A	3065	3009	3.86
4	A	3054	2999	10.58
5	A	3021	2967	22.79
6	A	3008	2953	12.86
7	A	3006	2952	15.06
8	A	2994	2940	6.96
9	A	2985	2932	2.12
10	A	2610	2563	10.89
11	A	1501	1474	4.40
12	A	1480	1453	18.14
13	A	1477	1451	9.41
14	A	1466	1439	5.77
15	A	1327	1303	12.84
16	A	1317	1294	3.56
17	A	1308	1285	0.33
18	A	1306	1282	4.33
19	A	1284	1261	0.64
20	A	1261	1238	7.33
21	A	1244	1222	6.51
22	A	1206	1184	6.88
23	A	1181	1160	1.35
24	A	1156	1136	5.11
25	A	1105	1085	0.19
26	A	1055	1036	1.31
27	A	991	974	0.25
28	A	979	961	0.55
29	A	961	944	4.90
30	A	939	922	0.42
31	A	897	880	3.43
32	A	863	847	4.41
33	A	830	815	5.24
34	A	812	797	0.16
35	A	737	723	3.44
36	A	621	610	1.32
37	A	466	458	0.81
38	A	374	368	1.29
39	A	254	250	7.90
40	A	210	206	19.05
41	A	168	165	1.05
42	A	20	20	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-2.575	1.228	-0.709
H2	-2.211	1.130	1.036
C3	-1.894	0.783	0.036
H4	-2.473	-1.155	-0.872
H5	-2.361	-1.182	0.906
C6	-1.900	-0.774	-0.010
H7	-0.129	-1.344	-1.164
H8	-0.185	-2.114	0.457
C9	-0.417	-1.194	-0.104
H10	-0.167	2.166	0.214
H11	-0.203	1.189	-1.295
C12	-0.431	1.182	-0.211
H13	0.265	0.071	1.521
C14	0.347	0.029	0.418
H15	2.462	1.117	0.444
S16	2.084	-0.079	-0.082

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7847	1.1026	2.3905	2.9092	2.2248	3.5783	4.2706	3.2995	2.7437	2.4436	2.2015	3.7919	3.3533	5.1680	4.8789
H2	1.7847		1.1050	2.9881	2.3207	2.1940	3.9106	3.8681	3.1492	2.4338	3.0765	2.1737	2.7365	2.8525	4.7097	4.5993
C3	1.1026	1.1050		2.2165	2.1993	1.5571	3.0129	3.3896	2.4715	2.2197	2.1896	1.5367	2.7160	2.3953	4.3876	4.0718
H4	2.3905	2.9881	2.2165		1.7821	1.1028	2.3696	2.8143	2.1948	4.1861	3.2899	3.1731	3.8377	3.3191	5.5896	4.7482
H5	2.9092	2.3207	2.1993	1.7821		1.1037	3.0484	2.4091	2.1907	4.0620	3.8886	3.2502	2.9739	3.0061	5.3624	4.6848
C6	2.2248	2.1940	1.5571	1.1028	1.1037		2.1899	2.2265	1.5447	3.4199	2.8954	2.4548	2.7837	2.4245	4.7760	4.0451
H7	3.5783	3.9106	3.0129	2.3696	3.0484	2.1899		1.7952	1.1083	3.7709	2.5371	2.7167	3.0606	2.1476	3.9184	2.7690
H8	4.2706	3.8681	3.3896	2.8143	2.4091	2.2265	1.7952		1.1023	4.2868	3.7383	3.3722	2.4718	2.2080	4.1767	3.0950
C9	3.2995	3.1492	2.4715	2.1948	2.1907	1.5447	1.1083	1.1023		3.3842	2.6720	2.3786	2.1698	1.5334	3.7321	2.7383
H10	2.7437	2.4338	2.2197	4.1861	4.0620	3.4199	3.7709	4.2868	3.3842		1.7979	1.1036	2.5069	2.2077	2.8398	3.1929
H11	2.4436	3.0765	2.1896	3.2899	3.8886	2.8954	2.5371	3.7383	2.6720	1.7979		1.1072	3.0655	2.1401	3.1824	2.8820
C12	2.2015	2.1737	1.5367	3.1731	3.2502	2.4548	2.7167	3.3722	2.3786	1.1036	1.1072		2.1727	1.5269	2.9666	2.8161
H13	3.7919	2.7365	2.7160	3.8377	2.9739	2.7837	3.0606	2.4718	2.1698	2.5069	3.0655	2.1727		1.1072	2.6605	2.4288
C14	3.3533	2.8525	2.3953	3.3191	3.0061	2.4245	2.1476	2.2080	1.5334	2.2077	2.1401	1.5269	1.1072		2.3785	1.8104
H15	5.1680	4.7097	4.3876	5.5896	5.3624	4.7760	3.9184	4.1767	3.7321	2.8398	3.1824	2.9666	2.6605	2.3785		1.3601
S16	4.8789	4.5993	4.0718	4.7482	4.6848	4.0451	2.7690	3.0950	2.7383	3.1929	2.8820	2.8161	2.4288	1.8104	1.3601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.889	H1	C3	C6	112.415
H1	C3	C12	111.995	H2	C3	C6	109.843
H2	C3	C12	109.661	C3	C6	H4	111.741
C3	C6	H5	110.330	C3	C6	C9	105.648
C3	C12	H10	113.404	C3	C12	H11	110.777
C3	C12	C14	102.858	H4	C6	H5	107.742
H4	C6	C9	110.893	H5	C6	C9	110.515
C6	C3	C12	105.017	C6	C9	H7	110.181
C6	C9	H8	113.462	C6	C9	C14	103.936
H7	C9	H8	108.599	H7	C9	C14	107.690
H8	C9	C14	112.781	C9	C14	C12	102.020
C9	C14	H13	109.453	C9	C14	S16	109.677
H10	C12	H11	108.828	H10	C12	C14	113.143
H11	C12	C14	107.612	C12	C14	H13	110.124
C12	C14	S16	114.829	H13	C14	S16	110.369
C14	S16	H15	96.175

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: LSDA/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	0.220
2	H	0.218
3	C	-0.426
4	H	0.221
5	H	0.220
6	C	-0.421
7	H	0.231
8	H	0.227
9	C	-0.420
10	H	0.211
11	H	0.231
12	C	-0.409
13	H	0.244
14	C	-0.415
15	H	0.145
16	S	-0.076

	x	y	z	Total
	-1.549	0.867	0.681	1.901
CHELPG
AIM
ESP

	x	y	z
x	11.279	0.266	-0.078
y	0.266	8.983	0.291
z	-0.078	0.291	7.800

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: LSDA/3-21G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)