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	hartrees
Energy at 0K	-594.750897
Energy at 298.15K	-594.762474
Nuclear repulsion energy	301.334479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3016	64.73
2	A	3135	3005	19.38
3	A	3131	3000	4.95
4	A	3117	2987	18.28
5	A	3090	2961	40.21
6	A	3083	2954	30.35
7	A	3076	2947	27.33
8	A	3071	2943	10.24
9	A	3065	2937	11.58
10	A	2705	2592	4.13
11	A	1511	1448	1.41
12	A	1487	1425	5.58
13	A	1483	1421	4.50
14	A	1473	1411	1.03
15	A	1350	1294	5.54
16	A	1338	1282	1.01
17	A	1328	1273	1.12
18	A	1322	1267	2.37
19	A	1285	1232	0.26
20	A	1269	1216	12.40
21	A	1255	1202	1.98
22	A	1231	1179	5.41
23	A	1199	1149	0.39
24	A	1166	1117	3.91
25	A	1130	1083	0.46
26	A	1074	1029	0.69
27	A	993	952	0.71
28	A	982	941	0.19
29	A	968	927	3.02
30	A	947	908	0.35
31	A	911	873	1.39
32	A	870	834	4.78
33	A	827	792	4.56
34	A	814	780	1.34
35	A	750	718	1.60
36	A	629	603	0.41
37	A	462	443	0.24
38	A	368	353	1.11
39	A	249	239	2.58
40	A	199	191	14.26
41	A	162	155	0.69
42	A	46	44	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.572	1.216	-0.726
H2	-2.257	1.130	1.004
C3	-1.906	0.777	0.026
H4	-2.467	-1.158	-0.876
H5	-2.386	-1.185	0.880
C6	-1.906	-0.773	-0.016
H7	-0.136	-1.408	-1.127
H8	-0.204	-2.097	0.501
C9	-0.426	-1.199	-0.087
H10	-0.194	2.157	0.267
H11	-0.212	1.263	-1.263
C12	-0.444	1.193	-0.192
H13	0.306	0.071	1.501
C14	0.343	0.029	0.404
H15	2.510	1.078	0.486
S16	2.103	-0.076	-0.091

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7604	1.0961	2.3808	2.8941	2.2146	3.6025	4.2529	3.2936	2.7432	2.4208	2.1939	3.8145	3.3445	5.2267	4.8921
H2	1.7604		1.0975	2.9688	2.3218	2.1880	3.9342	3.8575	3.1574	2.4191	3.0558	2.1724	2.8169	2.8869	4.7953	4.6545
C3	1.0961	1.0975		2.2068	2.1925	1.5507	3.0386	3.3734	2.4715	2.2121	2.1835	1.5353	2.7506	2.4006	4.4505	4.1008
H4	2.3808	2.9688	2.2068		1.7582	1.0961	2.3572	2.8103	2.1884	4.1781	3.3304	3.1751	3.8532	3.3080	5.6235	4.7611
H5	2.8941	2.3218	2.1925	1.7582		1.0966	3.0232	2.3954	2.1860	4.0432	3.9129	3.2513	3.0348	3.0250	5.4083	4.7250
C6	2.2146	2.1880	1.5507	1.0961	1.0966		2.1838	2.2173	1.5421	3.4055	2.9277	2.4562	2.8121	2.4251	4.8151	4.0702
H7	3.6025	3.9342	3.0386	2.3572	3.0232	2.1838		1.7689	1.0992	3.8276	2.6752	2.7802	3.0475	2.1533	3.9729	2.8035
H8	4.2529	3.8575	3.3734	2.8103	2.3954	2.2173	1.7689		1.0957	4.2601	3.7948	3.3700	2.4414	2.1972	4.1769	3.1233
C9	3.2936	3.1574	2.4715	2.1884	2.1860	1.5421	1.0992	1.0957		3.3826	2.7371	2.3941	2.1613	1.5301	3.7596	2.7670
H10	2.7432	2.4191	2.2121	4.1781	4.0432	3.4055	3.8276	4.2601	3.3826		1.7719	1.0967	2.4744	2.1991	2.9198	3.2239
H11	2.4208	3.0558	2.1835	3.3304	3.9129	2.9277	2.6752	3.7948	2.7371	1.7719		1.0984	3.0543	2.1473	3.2415	2.9206
C12	2.1939	2.1724	1.5353	3.1751	3.2513	2.4562	2.7802	3.3700	2.3941	1.0967	1.0984		2.1645	1.5262	3.0335	2.8478
H13	3.8145	2.8169	2.7506	3.8532	3.0348	2.8121	3.0475	2.4414	2.1613	2.4744	3.0543	2.1645		1.0984	2.6271	2.4055
C14	3.3445	2.8869	2.4006	3.3080	3.0250	2.4251	2.1533	2.1972	1.5301	2.1991	2.1473	1.5262	1.0984		2.4087	1.8310
H15	5.2267	4.7953	4.4505	5.6235	5.4083	4.8151	3.9729	4.1769	3.7596	2.9198	3.2415	3.0335	2.6271	2.4087		1.3535
S16	4.8921	4.6545	4.1008	4.7611	4.7250	4.0702	2.8035	3.1233	2.7670	3.2239	2.9206	2.8478	2.4055	1.8310	1.3535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.737	H1	C3	C6	112.450
H1	C3	C12	111.885	H2	C3	C6	110.249
H2	C3	C12	110.085	C3	C6	H4	111.829
C3	C6	H5	110.655	C3	C6	C9	106.095
C3	C12	H10	113.326	C3	C12	H11	110.908
C3	C12	C14	103.275	H4	C6	H5	106.614
H4	C6	C9	110.971	H5	C6	C9	110.746
C6	C3	C12	105.480	C6	C9	H7	110.416
C6	C9	H8	113.320	C6	C9	C14	104.257
H7	C9	H8	107.395	H7	C9	C14	108.854
H8	C9	C14	112.553	C9	C14	C12	103.132
C9	C14	H13	109.523	C9	C14	S16	110.503
H10	C12	H11	107.647	H10	C12	C14	112.919
H11	C12	C14	108.702	C12	C14	H13	110.041
C12	C14	S16	115.752	H13	C14	S16	107.761
C14	S16	H15	97.156

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.253
2	H	-0.293
3	C	0.534
4	H	-0.226
5	H	-0.241
6	C	0.543
7	H	-0.301
8	H	-0.287
9	C	0.625
10	H	-0.303
11	H	-0.277
12	C	0.676
13	H	-0.417
14	C	-0.017
15	H	0.077
16	S	0.160

	x	y	z	Total
	-1.617	0.685	0.656	1.875
CHELPG
AIM
ESP

	x	y	z
x	14.314	0.108	-0.019
y	0.108	11.492	-0.022
z	-0.019	-0.022	10.123

<r²>	230.414
(<r²>)^1/2	15.179

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)