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	hartrees
Energy at 0K	-594.626546
Energy at 298.15K	-594.638076
Nuclear repulsion energy	301.028950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3002	66.10
2	A	3127	2992	19.31
3	A	3121	2986	5.40
4	A	3108	2974	18.73
5	A	3083	2949	39.49
6	A	3074	2941	33.45
7	A	3069	2937	25.72
8	A	3066	2933	10.60
9	A	3060	2927	7.94
10	A	2702	2585	24.12
11	A	1545	1478	0.57
12	A	1521	1455	5.57
13	A	1518	1452	3.07
14	A	1508	1442	0.48
15	A	1374	1314	5.64
16	A	1363	1304	0.72
17	A	1349	1291	0.42
18	A	1342	1284	2.09
19	A	1307	1251	0.38
20	A	1295	1239	17.25
21	A	1271	1216	1.85
22	A	1247	1193	6.47
23	A	1213	1160	0.56
24	A	1187	1135	5.16
25	A	1131	1082	0.52
26	A	1071	1025	1.15
27	A	1000	957	0.62
28	A	990	947	0.57
29	A	974	931	2.19
30	A	946	905	1.21
31	A	906	867	1.70
32	A	881	843	4.83
33	A	829	793	7.46
34	A	823	788	0.51
35	A	750	718	2.36
36	A	627	600	0.68
37	A	462	442	0.46
38	A	369	353	1.46
39	A	248	238	4.48
40	A	200	192	20.05
41	A	163	156	0.80
42	A	44	42	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-2.566	1.204	-0.746
H2	-2.274	1.147	0.986
C3	-1.910	0.778	0.020
H4	-2.498	-1.180	-0.825
H5	-2.352	-1.170	0.925
C6	-1.909	-0.776	0.004
H7	-0.161	-1.377	-1.159
H8	-0.193	-2.110	0.449
C9	-0.428	-1.198	-0.109
H10	-0.196	2.156	0.274
H11	-0.210	1.274	-1.260
C12	-0.443	1.195	-0.191
H13	0.293	0.054	1.495
C14	0.345	0.024	0.399
H15	2.493	1.092	0.468
S16	2.108	-0.077	-0.084

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7575	1.0949	2.3865	2.9109	2.2174	3.5526	4.2479	3.2789	2.7507	2.4128	2.1947	3.8112	3.3440	5.2045	4.8921
H2	1.7575		1.0961	2.9575	2.3192	2.1903	3.9292	3.9024	3.1794	2.4174	3.0527	2.1768	2.8367	2.9095	4.7956	4.6741
C3	1.0949	1.0961		2.2126	2.1931	1.5546	3.0160	3.3876	2.4741	2.2140	2.1851	1.5395	2.7491	2.4082	4.4373	4.1099
H4	2.3865	2.9575	2.2126		1.7561	1.0948	2.3696	2.7933	2.1911	4.2000	3.3839	3.2043	3.8342	3.3219	5.6348	4.7948
H5	2.9109	2.3192	2.1931	1.7561		1.0955	3.0311	2.4025	2.1847	4.0170	3.9161	3.2375	2.9703	2.9961	5.3669	4.7021
C6	2.2174	2.1903	1.5546	1.0948	1.0955		2.1834	2.2180	1.5437	3.4065	2.9473	2.4638	2.7859	2.4238	4.8042	4.0782
H7	3.5526	3.9292	3.0160	2.3696	3.0311	2.1834		1.7673	1.0980	3.8128	2.6540	2.7628	3.0492	2.1557	3.9732	2.8276
H8	4.2479	3.9024	3.3876	2.7933	2.4025	2.2180	1.7673		1.0945	4.2699	3.7915	3.3757	2.4524	2.2014	4.1799	3.1170
C9	3.2789	3.1794	2.4741	2.1911	2.1847	1.5437	1.0980	1.0945		3.3841	2.7360	2.3947	2.1590	1.5328	3.7564	2.7732
H10	2.7507	2.4174	2.2140	4.2000	4.0170	3.4065	3.8128	4.2699	3.3841		1.7689	1.0957	2.4801	2.2034	2.8984	3.2284
H11	2.4128	3.0527	2.1851	3.3839	3.9161	2.9473	2.6540	3.7915	2.7360	1.7689		1.0971	3.0549	2.1505	3.2132	2.9296
C12	2.1947	2.1768	1.5395	3.2043	3.2375	2.4638	2.7628	3.3757	2.3947	1.0957	1.0971		2.1649	1.5301	3.0111	2.8529
H13	3.8112	2.8367	2.7491	3.8342	2.9703	2.7859	3.0492	2.4524	2.1590	2.4801	3.0549	2.1649		1.0973	2.6404	2.4091
C14	3.3440	2.9095	2.4082	3.3219	2.9961	2.4238	2.1557	2.2014	1.5328	2.2034	2.1505	1.5301	1.0973		2.4001	1.8311
H15	5.2045	4.7956	4.4373	5.6348	5.3669	4.8042	3.9732	4.1799	3.7564	2.8984	3.2132	3.0111	2.6404	2.4001		1.3485
S16	4.8921	4.6741	4.1099	4.7948	4.7021	4.0782	2.8276	3.1170	2.7732	3.2284	2.9296	2.8529	2.4091	1.8311	1.3485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.668	H1	C3	C6	112.478
H1	C3	C12	111.727	H2	C3	C6	110.245
H2	C3	C12	110.222	C3	C6	H4	112.096
C3	C6	H5	110.497	C3	C6	C9	105.979
C3	C12	H10	113.240	C3	C12	H11	110.822
C3	C12	C14	103.357	H4	C6	H5	106.599
H4	C6	C9	111.142	H5	C6	C9	110.594
C6	C3	C12	105.552	C6	C9	H7	110.350
C6	C9	H8	113.337	C6	C9	C14	103.967
H7	C9	H8	107.430	H7	C9	C14	108.930
H8	C9	C14	112.776	C9	C14	C12	102.862
C9	C14	H13	109.227	C9	C14	S16	110.746
H10	C12	H11	107.546	H10	C12	C14	113.056
H11	C12	C14	108.765	C12	C14	H13	109.876
C12	C14	S16	115.872	H13	C14	S16	108.075
C14	S16	H15	96.851

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.171	0.009
2	H	0.167	0.004
3	C	-0.330	0.060
4	H	0.171	0.053
5	H	0.169	0.064
6	C	-0.327	-0.197
7	H	0.180	0.085
8	H	0.180	0.035
9	C	-0.326	0.016
10	H	0.165	0.028
11	H	0.181	0.030
12	C	-0.310	-0.051
13	H	0.195	0.097
14	C	-0.304	-0.062
15	H	0.102	0.209
16	S	-0.085	-0.381

	x	y	z	Total
	-1.631	0.827	0.697	1.957
CHELPG
AIM
ESP	-1.676	0.810	0.759	2.010

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	230.452
(<r²>)^1/2	15.181

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)