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	hartrees
Energy at 0K	-591.759459
Energy at 298.15K	-591.771230
HF Energy	-591.759459
Nuclear repulsion energy	300.395554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3020	40.99
2	A	3172	3006	9.27
3	A	3169	3004	3.03
4	A	3155	2990	13.84
5	A	3125	2962	11.74
6	A	3122	2959	29.82
7	A	3111	2949	18.10
8	A	3109	2946	8.98
9	A	3104	2942	9.65
10	A	2833	2685	16.70
11	A	1578	1496	2.36
12	A	1557	1476	13.37
13	A	1554	1472	9.13
14	A	1544	1463	1.20
15	A	1397	1324	12.69
16	A	1384	1311	2.19
17	A	1375	1304	1.60
18	A	1368	1297	1.28
19	A	1351	1281	1.06
20	A	1325	1256	9.91
21	A	1302	1234	4.91
22	A	1267	1201	4.78
23	A	1241	1176	1.55
24	A	1222	1158	3.72
25	A	1123	1065	0.88
26	A	1071	1015	1.85
27	A	1031	977	1.20
28	A	1012	959	0.53
29	A	977	926	0.74
30	A	949	900	2.45
31	A	906	858	6.23
32	A	895	849	2.16
33	A	843	799	2.50
34	A	839	795	2.79
35	A	762	722	3.15
36	A	649	615	0.84
37	A	478	453	0.46
38	A	378	358	1.79
39	A	296	281	23.10
40	A	253	240	4.00
41	A	165	157	0.50
42	A	41	39	0.03

Atom	x (Å)	y (Å)	z (Å)
H1	-2.576	1.228	-0.719
H2	-2.240	1.143	1.014
C3	-1.912	0.791	0.031
H4	-2.492	-1.151	-0.863
H5	-2.384	-1.176	0.899
C6	-1.923	-0.775	-0.009
H7	-0.157	-1.394	-1.145
H8	-0.214	-2.111	0.477
C9	-0.431	-1.209	-0.100
H10	-0.180	2.159	0.249
H11	-0.213	1.245	-1.275
C12	-0.434	1.196	-0.202
H13	0.292	0.063	1.500
C14	0.353	0.022	0.408
H15	2.505	1.066	0.500
S16	2.109	-0.077	-0.088

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7671	1.0931	2.3848	2.9039	2.2228	3.5924	4.2616	3.3050	2.7473	2.4277	2.2038	3.8086	3.3618	5.2275	4.9045
H2	1.7671		1.0948	2.9751	2.3269	2.1968	3.9291	3.8714	3.1697	2.4210	3.0589	2.1781	2.7952	2.8893	4.7732	4.6498
C3	1.0931	1.0948		2.2154	2.2013	1.5663	3.0387	3.3918	2.4917	2.2178	2.1899	1.5496	2.7464	2.4208	4.4496	4.1151
H4	2.3848	2.9751	2.2154		1.7652	1.0931	2.3645	2.8122	2.1986	4.1884	3.3326	3.1909	3.8481	3.3294	5.6341	4.7884
H5	2.9039	2.3269	2.2013	1.7652		1.0938	3.0304	2.4001	2.1932	4.0501	3.9112	3.2620	3.0090	3.0274	5.3929	4.7296
C6	2.2228	2.1968	1.5663	1.0931	1.0938		2.1896	2.2237	1.5568	3.4228	2.9340	2.4779	2.8080	2.4473	4.8224	4.0935
H7	3.5924	3.9291	3.0387	2.3645	3.0304	2.1896		1.7751	1.0967	3.8168	2.6425	2.7699	3.0533	2.1625	3.9803	2.8266
H8	4.2616	3.8714	3.3918	2.8122	2.4001	2.2237	1.7751		1.0927	4.2768	3.7861	3.3837	2.4556	2.2085	4.1819	3.1395
C9	3.3050	3.1697	2.4917	2.1986	2.1932	1.5568	1.0967	1.0927		3.3957	2.7297	2.4074	2.1680	1.5453	3.7624	2.7815
H10	2.7473	2.4210	2.2178	4.1884	4.0501	3.4228	3.8168	4.2768	3.3957		1.7773	1.0938	2.4863	2.2082	2.9093	3.2177
H11	2.4277	3.0589	2.1899	3.3326	3.9112	2.9340	2.6425	3.7861	2.7297	1.7773		1.0958	3.0581	2.1555	3.2506	2.9238
C12	2.2038	2.1781	1.5496	3.1909	3.2620	2.4779	2.7699	3.3837	2.4074	1.0938	1.0958		2.1702	1.5393	3.0243	2.8464
H13	3.8086	2.7952	2.7464	3.8481	3.0090	2.8080	3.0533	2.4556	2.1680	2.4863	3.0581	2.1702		1.0950	2.6279	2.4180
C14	3.3618	2.8893	2.4208	3.3294	3.0274	2.4473	2.1625	2.2085	1.5453	2.2082	2.1555	1.5393	1.0950		2.3936	1.8278
H15	5.2275	4.7732	4.4496	5.6341	5.3929	4.8224	3.9803	4.1819	3.7624	2.9093	3.2506	3.0243	2.6279	2.3936		1.3446
S16	4.9045	4.6498	4.1151	4.7884	4.7296	4.0935	2.8266	3.1395	2.7815	3.2177	2.9238	2.8464	2.4180	1.8278	1.3446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.740	H1	C3	C6	112.183
H1	C3	C12	111.841	H2	C3	C6	110.016
H2	C3	C12	109.705	C3	C6	H4	111.582
C3	C6	H5	110.425	C3	C6	C9	105.847
C3	C12	H10	112.932	C3	C12	H11	110.570
C3	C12	C14	103.198	H4	C6	H5	107.641
H4	C6	C9	110.920	H5	C6	C9	110.458
C6	C3	C12	105.352	C6	C9	H7	110.006
C6	C9	H8	112.963	C6	C9	C14	104.172
H7	C9	H8	108.345	H7	C9	C14	108.687
H8	C9	C14	112.562	C9	C14	C12	102.600
C9	C14	H13	109.203	C9	C14	S16	110.820
H10	C12	H11	108.526	H10	C12	C14	112.896
H11	C12	C14	108.593	C12	C14	H13	109.781
C12	C14	S16	115.149	H13	C14	S16	109.048
C14	S16	H15	96.782

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: wB97X-D/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	0.219
2	H	0.216
3	C	-0.423
4	H	0.220
5	H	0.218
6	C	-0.419
7	H	0.228
8	H	0.226
9	C	-0.416
10	H	0.212
11	H	0.230
12	C	-0.405
13	H	0.244
14	C	-0.419
15	H	0.129
16	S	-0.060

	x	y	z	Total
	-1.593	0.835	0.714	1.935
CHELPG
AIM
ESP

	x	y	z
x	10.993	0.273	-0.076
y	0.273	8.750	0.302
z	-0.076	0.302	7.644

<r²>	230.989
(<r²>)^1/2	15.198

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)