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	hartrees
Energy at 0K	-589.645721
Energy at 298.15K	-589.657558
Nuclear repulsion energy	299.040554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3303	2991	57.54
2	A	3285	2975	16.93
3	A	3285	2975	9.01
4	A	3268	2959	0.82
5	A	3261	2953	15.69
6	A	3245	2939	30.88
7	A	3233	2928	31.99
8	A	3231	2926	29.07
9	A	3226	2921	4.51
10	A	2617	2370	32.84
11	A	1678	1519	1.23
12	A	1656	1499	10.27
13	A	1653	1497	5.69
14	A	1643	1488	0.88
15	A	1499	1358	11.16
16	A	1488	1348	1.57
17	A	1475	1335	0.35
18	A	1461	1323	0.34
19	A	1450	1313	1.51
20	A	1402	1270	19.67
21	A	1396	1264	3.76
22	A	1353	1226	10.24
23	A	1326	1201	1.51
24	A	1292	1170	7.92
25	A	1180	1068	1.57
26	A	1115	1010	3.46
27	A	1092	989	1.40
28	A	1046	947	0.70
29	A	1000	906	0.66
30	A	980	887	3.22
31	A	924	837	11.60
32	A	915	828	2.43
33	A	880	797	1.58
34	A	865	783	8.37
35	A	787	712	5.79
36	A	684	620	0.61
37	A	493	447	0.09
38	A	378	342	3.56
39	A	263	238	2.72
40	A	206	186	32.70
41	A	168	153	1.03
42	A	37	33	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-2.565	1.213	-0.747
H2	-2.272	1.147	0.979
C3	-1.925	0.792	0.017
H4	-2.494	-1.155	-0.855
H5	-2.387	-1.165	0.892
C6	-1.934	-0.776	-0.011
H7	-0.162	-1.387	-1.128
H8	-0.228	-2.099	0.478
C9	-0.440	-1.209	-0.096
H10	-0.201	2.146	0.274
H11	-0.209	1.257	-1.246
C12	-0.442	1.198	-0.190
H13	0.290	0.057	1.501
C14	0.325	0.020	0.422
H15	2.564	1.056	0.510
S16	2.135	-0.076	-0.094

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7518	1.0815	2.3710	2.8936	2.2130	3.5605	4.2345	3.2867	2.7386	2.4083	2.1946	3.8124	3.3374	5.2831	4.9168
H2	1.7518		1.0827	2.9512	2.3165	2.1893	3.9135	3.8688	3.1724	2.4055	3.0367	2.1729	2.8327	2.8856	4.8604	4.6984
C3	1.0815	1.0827		2.2073	2.1927	1.5685	3.0278	3.3839	2.4942	2.2076	2.1812	1.5521	2.7653	2.4131	4.5245	4.1537
H4	2.3710	2.9512	2.2073		1.7502	1.0815	2.3596	2.7936	2.1908	4.1745	3.3451	3.1922	3.8426	3.3104	5.6871	4.8139
H5	2.8936	2.3165	2.1927	1.7502		1.0820	3.0136	2.3885	2.1843	4.0153	3.8963	3.2467	3.0047	2.9969	5.4405	4.7551
C6	2.2130	2.1893	1.5685	1.0815	1.0820		2.1824	2.2134	1.5581	3.4095	2.9389	2.4818	2.8149	2.4343	4.8856	4.1302
H7	3.5605	3.9135	3.0278	2.3596	3.0136	2.1824		1.7587	1.0835	3.8010	2.6466	2.7643	3.0332	2.1496	4.0112	2.8400
H8	4.2345	3.8688	3.3839	2.7936	2.3885	2.2134	1.7587		1.0809	4.2499	3.7731	3.3714	2.4418	2.1913	4.2142	3.1636
C9	3.2867	3.1724	2.4942	2.1908	2.1843	1.5581	1.0835	1.0809		3.3831	2.7300	2.4086	2.1642	1.5373	3.8110	2.8130
H10	2.7386	2.4055	2.2076	4.1745	4.0153	3.4095	3.8010	4.2499	3.3831		1.7611	1.0823	2.4714	2.1944	2.9812	3.2446
H11	2.4083	3.0367	2.1812	3.3451	3.8963	2.9389	2.6466	3.7731	2.7300	1.7611		1.0828	3.0386	2.1439	3.2888	2.9321
C12	2.1946	2.1729	1.5521	3.1922	3.2467	2.4818	2.7643	3.3714	2.4086	1.0823	1.0828		2.1672	1.5331	3.0900	2.8763
H13	3.8124	2.8327	2.7653	3.8426	3.0047	2.8149	3.0332	2.4418	2.1642	2.4714	3.0386	2.1672		1.0799	2.6749	2.4430
C14	3.3374	2.8856	2.4131	3.3104	2.9969	2.4343	2.1496	2.1913	1.5373	2.1944	2.1439	1.5331	1.0799		2.4692	1.8849
H15	5.2831	4.8604	4.5245	5.6871	5.4405	4.8856	4.0112	4.2142	3.8110	2.9812	3.2888	3.0900	2.6749	2.4692		1.3536
S16	4.9168	4.6984	4.1537	4.8139	4.7551	4.1302	2.8400	3.1636	2.8130	3.2446	2.9321	2.8763	2.4430	1.8849	1.3536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	108.080	H1	C3	C6	111.941
H1	C3	C12	111.631	H2	C3	C6	109.988
H2	C3	C12	109.828	C3	C6	H4	111.482
C3	C6	H5	110.295	C3	C6	C9	105.830
C3	C12	H10	112.635	C3	C12	H11	110.480
C3	C12	C14	102.913	H4	C6	H5	107.998
H4	C6	C9	110.898	H5	C6	C9	110.356
C6	C3	C12	105.364	C6	C9	H7	110.114
C6	C9	H8	112.761	C6	C9	C14	103.700
H7	C9	H8	108.699	H7	C9	C14	108.984
H8	C9	C14	112.468	C9	C14	C12	103.343
C9	C14	H13	110.340	C9	C14	S16	110.156
H10	C12	H11	108.857	H10	C12	C14	112.949
H11	C12	C14	108.866	C12	C14	H13	110.882
C12	C14	S16	114.212	H13	C14	S16	107.869
C14	S16	H15	98.021

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: HF/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	CHELPG	ESP
1	H	0.221	-0.024	0.038
2	H	0.217	-0.037	0.030
3	C	-0.422	0.131	-0.028
4	H	0.221	0.007	0.065
5	H	0.219	0.020	0.071
6	C	-0.420	-0.110	-0.177
7	H	0.233	0.029	0.120
8	H	0.230	-0.028	0.067
9	C	-0.398	0.135	-0.098
10	H	0.215	-0.008	0.044
11	H	0.234	-0.021	0.064
12	C	-0.393	0.011	-0.087
13	H	0.260	0.020	0.118
14	C	-0.526	0.084	-0.014
15	H	0.063	0.208	0.226
16	S	0.046	-0.417	-0.441

	x	y	z	Total
	-1.929	0.980	0.884	2.337
CHELPG	-1.610	0.785	0.762	1.946
AIM
ESP	-1.961	0.956	0.931	2.373

	x	y	z
x	11.335	0.438	-0.112
y	0.438	8.593	0.447
z	-0.112	0.447	7.345

<r²>	235.004
(<r²>)^1/2	15.330

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)