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	hartrees
Energy at 0K	-592.573256
Energy at 298.15K	-592.585134
Nuclear repulsion energy	299.077522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3305	2975	144.42
2	A	3287	2959	32.22
3	A	3283	2956	15.96
4	A	3265	2940	4.90
5	A	3262	2937	26.92
6	A	3244	2921	45.56
7	A	3227	2906	76.17
8	A	3225	2904	64.37
9	A	3214	2894	18.26
10	A	2663	2398	33.93
11	A	1671	1505	1.78
12	A	1653	1489	10.13
13	A	1652	1487	7.45
14	A	1643	1479	1.53
15	A	1509	1359	8.81
16	A	1493	1344	0.53
17	A	1476	1329	0.57
18	A	1459	1313	3.17
19	A	1448	1304	1.21
20	A	1410	1270	15.28
21	A	1393	1254	3.14
22	A	1353	1218	5.03
23	A	1328	1196	2.23
24	A	1293	1164	3.97
25	A	1221	1100	1.12
26	A	1152	1038	2.26
27	A	1100	990	0.68
28	A	1072	966	0.35
29	A	1032	930	3.32
30	A	1003	903	1.70
31	A	952	857	5.28
32	A	932	839	9.90
33	A	895	806	2.16
34	A	863	777	7.54
35	A	806	726	9.04
36	A	683	615	0.68
37	A	497	447	0.14
38	A	380	342	4.03
39	A	263	237	2.70
40	A	206	185	32.18
41	A	172	155	0.98
42	A	44	40	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-2.592	1.245	-0.675
H2	-2.247	1.096	1.026
C3	-1.923	0.784	0.040
H4	-2.413	-1.101	-0.975
H5	-2.481	-1.209	0.760
C6	-1.930	-0.771	-0.063
H7	-0.116	-1.495	-1.038
H8	-0.266	-2.065	0.604
C9	-0.440	-1.216	-0.043
H10	-0.208	2.154	0.258
H11	-0.236	1.265	-1.250
C12	-0.454	1.199	-0.190
H13	0.323	0.099	1.500
C14	0.332	0.033	0.421
H15	2.583	1.064	0.470
S16	2.134	-0.077	-0.104

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7424	1.0825	2.3728	2.8450	2.2087	3.7112	4.2435	3.3297	2.7162	2.4251	2.1930	3.8131	3.3498	5.3031	4.9409
H2	1.7424		1.0844	2.9764	2.3315	2.1846	3.9389	3.7542	3.1224	2.4223	3.0419	2.1691	2.7967	2.8542	4.8619	4.6743
C3	1.0825	1.0844		2.1960	2.1908	1.5581	3.1014	3.3436	2.4905	2.2059	2.1771	1.5438	2.7647	2.4069	4.5349	4.1500
H4	2.3728	2.9764	2.1960		1.7393	1.0827	2.3309	2.8339	2.1843	4.1205	3.2271	3.1217	3.8789	3.2813	5.6328	4.7416
H5	2.8450	2.3315	2.1908	1.7393		1.0829	2.9846	2.3802	2.1928	4.0898	3.8985	3.2876	3.1808	3.0932	5.5579	4.8301
C6	2.2087	2.1846	1.5581	1.0827	1.0829		2.1830	2.2115	1.5549	3.4097	2.9024	2.4652	2.8768	2.4491	4.9008	4.1237
H7	3.7112	3.9389	3.1014	2.3309	2.9846	2.1830		1.7448	1.0836	3.8738	2.7709	2.8446	3.0288	2.1597	4.0130	2.8193
H8	4.2435	3.7542	3.3436	2.8339	2.3802	2.2115	1.7448		1.0817	4.2339	3.8115	3.3645	2.4145	2.1888	4.2331	3.1960
C9	3.3297	3.1224	2.4905	2.1843	2.1928	1.5549	1.0836	1.0817		3.3915	2.7666	2.4194	2.1655	1.5397	3.8208	2.8162
H10	2.7162	2.4223	2.2059	4.1205	4.0898	3.4097	3.8738	4.2339	3.3915		1.7504	1.0832	2.4596	2.1954	3.0043	3.2553
H11	2.4251	3.0419	2.1771	3.2271	3.8985	2.9024	2.7709	3.8115	2.7666	1.7504		1.0840	3.0384	2.1525	3.3081	2.9550
C12	2.1930	2.1691	1.5438	3.1217	3.2876	2.4652	2.8446	3.3645	2.4194	1.0832	1.0840		2.1607	1.5333	3.1105	2.8869
H13	3.8131	2.7967	2.7647	3.8789	3.1808	2.8768	3.0288	2.4145	2.1655	2.4596	3.0384	2.1607		1.0806	2.6645	2.4259
C14	3.3498	2.8542	2.4069	3.2813	3.0932	2.4491	2.1597	2.1888	1.5397	2.1954	2.1525	1.5333	1.0806		2.4763	1.8807
H15	5.3031	4.8619	4.5349	5.6328	5.5579	4.9008	4.0130	4.2331	3.8208	3.0043	3.3081	3.1105	2.6645	2.4763		1.3531
S16	4.9409	4.6743	4.1500	4.7416	4.8301	4.1237	2.8193	3.1960	2.8162	3.2553	2.9550	2.8869	2.4259	1.8807	1.3531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.050	H1	C3	C6	112.276
H1	C3	C12	112.037	H2	C3	C6	110.238
H2	C3	C12	110.017	C3	C6	H4	111.242
C3	C6	H5	110.811	C3	C6	C9	106.260
C3	C12	H10	113.048	C3	C12	H11	110.673
C3	C12	C14	102.924	H4	C6	H5	106.858
H4	C6	C9	110.537	H5	C6	C9	111.196
C6	C3	C12	105.257	C6	C9	H7	110.383
C6	C9	H8	112.791	C6	C9	C14	104.634
H7	C9	H8	107.380	H7	C9	C14	109.609
H8	C9	C14	112.047	C9	C14	C12	103.870
C9	C14	H13	110.244	C9	C14	S16	110.448
H10	C12	H11	107.745	H10	C12	C14	112.951
H11	C12	C14	109.457	C12	C14	H13	110.304
C12	C14	S16	115.092	H13	C14	S16	106.885
C14	S16	H15	98.634

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: HF/SDD

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	0.186
2	H	0.178
3	C	-0.373
4	H	0.179
5	H	0.184
6	C	-0.342
7	H	0.190
8	H	0.206
9	C	-0.325
10	H	0.196
11	H	0.180
12	C	-0.294
13	H	0.224
14	C	-0.419
15	H	0.071
16	S	-0.041

	x	y	z	Total
	-1.894	0.959	0.859	2.290
CHELPG
AIM
ESP

	x	y	z
x	11.731	0.405	-0.250
y	0.405	8.871	0.467
z	-0.250	0.467	7.381

<r²>	235.044
(<r²>)^1/2	15.331

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)