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	hartrees
Energy at 0K	-591.606961
Energy at 298.15K	-591.618485
Nuclear repulsion energy	298.288518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3035	43.84
2	A	3144	3022	12.31
3	A	3140	3018	3.35
4	A	3122	3001	10.76
5	A	3112	2992	4.22
6	A	3095	2975	32.27
7	A	3083	2964	22.26
8	A	3082	2962	11.02
9	A	3079	2960	10.40
10	A	2476	2380	34.70
11	A	1562	1502	2.04
12	A	1542	1482	12.09
13	A	1537	1478	7.13
14	A	1528	1469	2.46
15	A	1378	1325	10.89
16	A	1370	1317	2.80
17	A	1358	1305	1.07
18	A	1353	1301	1.70
19	A	1334	1282	0.59
20	A	1301	1251	12.00
21	A	1289	1239	4.68
22	A	1249	1200	9.84
23	A	1223	1176	1.41
24	A	1195	1149	5.29
25	A	1114	1071	0.28
26	A	1055	1014	3.02
27	A	1013	974	1.70
28	A	992	953	0.49
29	A	959	921	1.66
30	A	940	904	1.84
31	A	888	853	3.52
32	A	855	822	7.18
33	A	822	790	3.47
34	A	818	787	6.83
35	A	742	714	4.91
36	A	638	614	0.92
37	A	465	447	0.29
38	A	357	344	2.85
39	A	244	234	3.17
40	A	197	189	30.47
41	A	161	154	0.95
42	A	37	36	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-2.563	1.209	-0.780
H2	-2.293	1.159	0.972
C3	-1.927	0.791	0.007
H4	-2.508	-1.175	-0.847
H5	-2.376	-1.162	0.920
C6	-1.932	-0.779	-0.005
H7	-0.157	-1.363	-1.151
H8	-0.216	-2.117	0.463
C9	-0.437	-1.207	-0.102
H10	-0.199	2.158	0.284
H11	-0.192	1.251	-1.252
C12	-0.441	1.199	-0.186
H13	0.284	0.050	1.525
C14	0.323	0.020	0.432
H15	2.534	1.092	0.507
S16	2.136	-0.078	-0.095

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7736	1.0943	2.3851	2.9237	2.2251	3.5411	4.2558	3.2881	2.7602	2.4174	2.2036	3.8415	3.3478	5.2574	4.9193
H2	1.7736		1.0956	2.9668	2.3235	2.2002	3.9283	3.9122	3.1926	2.4200	3.0611	2.1848	2.8590	2.9039	4.8493	4.7205
C3	1.0943	1.0956		2.2207	2.2027	1.5705	3.0193	3.4050	2.4947	2.2207	2.1927	1.5535	2.7824	2.4163	4.4988	4.1562
H4	2.3851	2.9668	2.2207		1.7722	1.0943	2.3781	2.8030	2.2008	4.2092	3.3779	3.2163	3.8626	3.3278	5.6911	4.8304
H5	2.9237	2.3235	2.2027	1.7722		1.0951	3.0424	2.4058	2.1922	4.0214	3.9133	3.2473	2.9850	2.9867	5.4185	4.7504
C6	2.2251	2.2002	1.5705	1.0943	1.0951		2.1925	2.2257	1.5578	3.4227	2.9506	2.4840	2.8174	2.4318	4.8690	4.1291
H7	3.5411	3.9283	3.0193	2.3781	3.0424	2.1925		1.7821	1.0973	3.8024	2.6159	2.7523	3.0581	2.1554	4.0018	2.8324
H8	4.2558	3.9122	3.4050	2.8030	2.4058	2.2257	1.7821		1.0937	4.2789	3.7794	3.3860	2.4645	2.2035	4.2261	3.1623
C9	3.2881	3.1926	2.4947	2.2008	2.1922	1.5578	1.0973	1.0937		3.3952	2.7246	2.4070	2.1785	1.5381	3.8055	2.8100
H10	2.7602	2.4200	2.2207	4.2092	4.0214	3.4227	3.8024	4.2789	3.3952		1.7841	1.0950	2.4937	2.2064	2.9417	3.2550
H11	2.4174	3.0611	2.1927	3.3779	3.9133	2.9506	2.6159	3.7794	2.7246	1.7841		1.0965	3.0632	2.1487	3.2480	2.9195
C12	2.2036	2.1848	1.5535	3.2163	3.2473	2.4840	2.7523	3.3860	2.4070	1.0950	1.0965		2.1844	1.5345	3.0556	2.8768
H13	3.8415	2.8590	2.7824	3.8626	2.9850	2.8174	3.0581	2.4645	2.1785	2.4937	3.0632	2.1844		1.0947	2.6806	2.4644
C14	3.3478	2.9039	2.4163	3.3278	2.9867	2.4318	2.1554	2.2035	1.5381	2.2064	2.1487	1.5345	1.0947		2.4584	1.8905
H15	5.2574	4.8493	4.4988	5.6911	5.4185	4.8690	4.0018	4.2261	3.8055	2.9417	3.2480	3.0556	2.6806	2.4584		1.3747
S16	4.9193	4.7205	4.1562	4.8304	4.7504	4.1291	2.8324	3.1623	2.8100	3.2550	2.9195	2.8768	2.4644	1.8905	1.3747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	108.164	H1	C3	C6	111.988
H1	C3	C12	111.478	H2	C3	C6	109.947
H2	C3	C12	109.916	C3	C6	H4	111.640
C3	C6	H5	110.174	C3	C6	C9	105.772
C3	C12	H10	112.815	C3	C12	H11	110.490
C3	C12	C14	102.975	H4	C6	H5	108.083
H4	C6	C9	110.953	H5	C6	C9	110.227
C6	C3	C12	105.336	C6	C9	H7	110.126
C6	C9	H8	112.987	C6	C9	C14	103.525
H7	C9	H8	108.855	H7	C9	C14	108.584
H8	C9	C14	112.609	C9	C14	C12	103.139
C9	C14	H13	110.538	C9	C14	S16	109.652
H10	C12	H11	108.997	H10	C12	C14	113.026
H11	C12	C14	108.361	C12	C14	H13	111.262
C12	C14	S16	113.864	H13	C14	S16	108.313
C14	S16	H15	96.406

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B3PW91/3-21G

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
1	H	0.222
2	H	0.219
3	C	-0.426
4	H	0.222
5	H	0.221
6	C	-0.424
7	H	0.235
8	H	0.229
9	C	-0.404
10	H	0.215
11	H	0.237
12	C	-0.401
13	H	0.257
14	C	-0.509
15	H	0.084
16	S	0.022

	x	y	z	Total
	-1.817	0.974	0.842	2.227
CHELPG
AIM
ESP

	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>	234.621
(<r²>)^1/2	15.317

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)