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	hartrees
Energy at 0K	-594.768700
Energy at 298.15K	-594.780206
Nuclear repulsion energy	299.511688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	3014	69.94
2	A	3096	3003	22.13
3	A	3090	2998	7.17
4	A	3077	2985	22.52
5	A	3056	2964	39.55
6	A	3046	2954	35.74
7	A	3040	2948	28.77
8	A	3037	2946	5.25
9	A	3032	2941	10.09
10	A	2657	2578	10.47
11	A	1492	1447	0.79
12	A	1469	1425	3.72
13	A	1466	1422	2.52
14	A	1456	1412	0.29
15	A	1346	1305	1.21
16	A	1338	1298	1.20
17	A	1325	1285	0.39
18	A	1312	1273	2.33
19	A	1285	1247	0.32
20	A	1262	1225	14.28
21	A	1250	1213	2.22
22	A	1218	1182	6.56
23	A	1193	1157	0.40
24	A	1157	1122	4.89
25	A	1111	1077	0.41
26	A	1052	1020	0.90
27	A	988	958	0.18
28	A	974	945	0.12
29	A	957	928	2.17
30	A	930	902	1.25
31	A	893	866	1.18
32	A	866	840	4.18
33	A	821	796	3.27
34	A	803	779	3.04
35	A	740	718	2.26
36	A	625	606	0.48
37	A	460	446	0.44
38	A	364	353	1.37
39	A	249	242	3.24
40	A	205	199	15.18
41	A	164	159	0.50
42	A	34	33	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-2.597	1.235	-0.702
H2	-2.252	1.123	1.028
C3	-1.917	0.781	0.034
H4	-2.469	-1.152	-0.904
H5	-2.421	-1.198	0.860
C6	-1.921	-0.777	-0.026
H7	-0.133	-1.429	-1.118
H8	-0.214	-2.102	0.522
C9	-0.431	-1.206	-0.079
H10	-0.197	2.170	0.249
H11	-0.226	1.259	-1.278
C12	-0.450	1.196	-0.199
H13	0.307	0.083	1.506
C14	0.345	0.031	0.405
H15	2.520	1.084	0.491
S16	2.121	-0.077	-0.092

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7675	1.1007	2.3987	2.8967	2.2275	3.6533	4.2792	3.3228	2.7464	2.4407	2.2055	3.8263	3.3660	5.2564	4.9349
H2	1.7675		1.1025	2.9920	2.3332	2.1973	3.9507	3.8478	3.1566	2.4342	3.0720	2.1807	2.8034	2.8845	4.8016	4.6700
C3	1.1007	1.1025		2.2181	2.2027	1.5587	3.0655	3.3833	2.4839	2.2214	2.1932	1.5421	2.7569	2.4112	4.4703	4.1296
H4	2.3987	2.9920	2.2181		1.7649	1.1008	2.3620	2.8314	2.1989	4.1862	3.3137	3.1755	3.8779	3.3207	5.6415	4.7828
H5	2.8967	2.3332	2.2027	1.7649		1.1013	3.0334	2.4083	2.2004	4.0821	3.9273	3.2770	3.0827	3.0606	5.4547	4.7737
C6	2.2275	2.1973	1.5587	1.1008	1.1013		2.1943	2.2287	1.5511	3.4247	2.9294	2.4666	2.8372	2.4432	4.8419	4.1017
H7	3.6533	3.9507	3.0655	2.3620	3.0334	2.1943		1.7744	1.1038	3.8507	2.6943	2.8000	3.0606	2.1637	3.9927	2.8214
H8	4.2792	3.8478	3.3833	2.8314	2.4083	2.2287	1.7744		1.1001	4.2803	3.8120	3.3844	2.4525	2.2084	4.1983	3.1510
C9	3.3228	3.1566	2.4839	2.1989	2.2004	1.5511	1.1038	1.1001		3.4000	2.7485	2.4057	2.1725	1.5386	3.7784	2.7903
H10	2.7464	2.4342	2.2214	4.1862	4.0821	3.4247	3.8507	4.2803	3.4000		1.7783	1.1014	2.4875	2.2113	2.9352	3.2455
H11	2.4407	3.0720	2.1932	3.3137	3.9273	2.9294	2.6943	3.8120	2.7485	1.7783		1.1033	3.0683	2.1592	3.2703	2.9487
C12	2.2055	2.1807	1.5421	3.1755	3.2770	2.4666	2.8000	3.3844	2.4057	1.1014	1.1033		2.1730	1.5344	3.0512	2.8710
H13	3.8263	2.8034	2.7569	3.8779	3.0827	2.8372	3.0606	2.4525	2.1725	2.4875	3.0683	2.1730		1.1029	2.6319	2.4220
C14	3.3660	2.8845	2.4112	3.3207	3.0606	2.4432	2.1637	2.2084	1.5386	2.2113	2.1592	1.5344	1.1029		2.4179	1.8473
H15	5.2564	4.8016	4.4703	5.6415	5.4547	4.8419	3.9927	4.1983	3.7784	2.9352	3.2703	3.0512	2.6319	2.4179		1.3589
S16	4.9349	4.6700	4.1296	4.7828	4.7737	4.1017	2.8214	3.1510	2.7903	3.2455	2.9487	2.8710	2.4220	1.8473	1.3589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.691	H1	C3	C6	112.634
H1	C3	C12	112.049	H2	C3	C6	110.128
H2	C3	C12	109.979	C3	C6	H4	111.874
C3	C6	H5	110.631	C3	C6	C9	106.015
C3	C12	H10	113.300	C3	C12	H11	110.917
C3	C12	C14	103.211	H4	C6	H5	106.542
H4	C6	C9	110.884	H5	C6	C9	110.971
C6	C3	C12	105.396	C6	C9	H7	110.341
C6	C9	H8	113.319	C6	C9	C14	104.511
H7	C9	H8	107.238	H7	C9	C14	108.817
H8	C9	C14	112.571	C9	C14	C12	103.042
C9	C14	H13	109.551	C9	C14	S16	110.664
H10	C12	H11	107.535	H10	C12	C14	113.032
H11	C12	C14	108.792	C12	C14	H13	109.881
C12	C14	S16	115.897	H13	C14	S16	107.678
C14	S16	H15	96.716

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B3LYP/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	0.005
2	H	0.010
3	C	-0.007
4	H	0.009
5	H	0.010
6	C	-0.001
7	H	0.019
8	H	0.010
9	C	0.040
10	H	-0.001
11	H	0.015
12	C	0.059
13	H	0.027
14	C	-0.178
15	H	0.064
16	S	-0.080

	x	y	z	Total
	-1.366	0.688	0.645	1.660
CHELPG
AIM
ESP

	x	y	z
x	12.541	0.298	-0.061
y	0.298	9.937	0.329
z	-0.061	0.329	8.488

<r²>	232.928
(<r²>)^1/2	15.262

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)