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	hartrees
Energy at 0K	-592.617204
Energy at 298.15K	-592.628604
Nuclear repulsion energy	302.899177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3025	30.21
2	A	3048	3015	7.94
3	A	3042	3009	8.35
4	A	3035	3002	14.89
5	A	3002	2969	30.02
6	A	2984	2951	22.66
7	A	2978	2946	19.23
8	A	2970	2937	11.46
9	A	2963	2930	0.99
10	A	2611	2582	5.52
11	A	1417	1401	2.99
12	A	1390	1374	10.16
13	A	1387	1372	6.03
14	A	1377	1361	1.48
15	A	1286	1272	3.88
16	A	1280	1266	1.31
17	A	1267	1253	1.30
18	A	1255	1241	3.68
19	A	1226	1213	0.32
20	A	1200	1187	6.85
21	A	1197	1184	4.99
22	A	1174	1161	4.44
23	A	1144	1131	0.22
24	A	1118	1106	1.94
25	A	1098	1086	3.43
26	A	1051	1039	0.21
27	A	972	961	0.54
28	A	962	952	2.28
29	A	932	921	1.79
30	A	921	911	0.73
31	A	900	890	0.69
32	A	848	839	6.33
33	A	814	805	2.88
34	A	785	777	0.88
35	A	725	717	1.92
36	A	597	591	0.99
37	A	455	450	0.89
38	A	366	362	1.04
39	A	247	244	5.83
40	A	195	193	14.64
41	A	168	166	0.91
42	A	40	40	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-2.609	1.259	-0.622
H2	-2.163	1.078	1.091
C3	-1.885	0.769	0.060
H4	-2.405	-1.109	-0.972
H5	-2.440	-1.224	0.797
C6	-1.891	-0.766	-0.051
H7	-0.082	-1.419	-1.098
H8	-0.201	-2.086	0.554
C9	-0.416	-1.189	-0.061
H10	-0.174	2.175	0.174
H11	-0.233	1.175	-1.313
C12	-0.446	1.174	-0.220
H13	0.287	0.117	1.519
C14	0.341	0.043	0.409
H15	2.469	1.133	0.417
S16	2.084	-0.080	-0.086

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7785	1.1086	2.4022	2.8640	2.2225	3.7120	4.2851	3.3334	2.7207	2.4758	2.2013	3.7779	3.3529	5.1845	4.9090
H2	1.7785		1.1114	3.0164	2.3369	2.1861	3.9190	3.7614	3.0853	2.4497	3.0846	2.1627	2.6670	2.7945	4.6816	4.5566
C3	1.1086	1.1114		2.2053	2.1958	1.5390	3.0623	3.3506	2.4504	2.2175	2.1862	1.5207	2.6964	2.3672	4.3836	4.0608
H4	2.4022	3.0164	2.2053		1.7734	1.1090	2.3466	2.8530	2.1889	4.1324	3.1702	3.1008	3.8675	3.2829	5.5418	4.6896
H5	2.8640	2.3369	2.1958	1.7734		1.1091	3.0317	2.4118	2.1987	4.1321	3.8830	3.2803	3.1239	3.0810	5.4589	4.7490
C6	2.2225	2.1861	1.5390	1.1090	1.1091		2.1899	2.2281	1.5346	3.4132	2.8478	2.4251	2.8270	2.4190	4.7790	4.0340
H7	3.7120	3.9190	3.0623	2.3466	3.0317	2.1899		1.7856	1.1138	3.8134	2.6068	2.7615	3.0571	2.1423	3.9136	2.7404
H8	4.2851	3.7614	3.3506	2.8530	2.4118	2.2281	1.7856		1.1083	4.2773	3.7572	3.3591	2.4538	2.2014	4.1840	3.1066
C9	3.3334	3.0853	2.4504	2.1889	2.1987	1.5346	1.1138	1.1083		3.3807	2.6812	2.3685	2.1673	1.5208	3.7342	2.7350
H10	2.7207	2.4497	2.2175	4.1324	4.1321	3.4132	3.8134	4.2773	3.3807		1.7933	1.1097	2.5009	2.2054	2.8512	3.2011
H11	2.4758	3.0846	2.1862	3.1702	3.8830	2.8478	2.6068	3.7572	2.6812	1.7933		1.1135	3.0675	2.1392	3.2087	2.9065
C12	2.2013	2.1627	1.5207	3.1008	3.2803	2.4251	2.7615	3.3591	2.3685	1.1097	1.1135		2.1632	1.5148	2.9843	2.8267
H13	3.7779	2.6670	2.6964	3.8675	3.1239	2.8270	3.0571	2.4538	2.1673	2.5009	3.0675	2.1632		1.1136	2.6470	2.4166
C14	3.3529	2.7945	2.3672	3.2829	3.0810	2.4190	2.1423	2.2014	1.5208	2.2054	2.1392	1.5148	1.1136		2.3906	1.8154
H15	5.1845	4.6816	4.3836	5.5418	5.4589	4.7790	3.9136	4.1840	3.7342	2.8512	3.2087	2.9843	2.6470	2.3906		1.3680
S16	4.9090	4.5566	4.0608	4.6896	4.7490	4.0340	2.7404	3.1066	2.7350	3.2011	2.9065	2.8267	2.4166	1.8154	1.3680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.480	H1	C3	C6	113.157
H1	C3	C12	112.751	H2	C3	C6	110.096
H2	C3	C12	109.516	C3	C6	H4	111.753
C3	C6	H5	110.988	C3	C6	C9	105.734
C3	C12	H10	114.005	C3	C12	H11	111.243
C3	C12	C14	102.489	H4	C6	H5	106.169
H4	C6	C9	110.765	H5	C6	C9	111.531
C6	C3	C12	104.855	C6	C9	H7	110.555
C6	C9	H8	113.957	C6	C9	C14	104.687
H7	C9	H8	106.951	H7	C9	C14	107.804
H8	C9	C14	112.778	C9	C14	C12	102.562
C9	C14	H13	109.739	C9	C14	S16	109.808
H10	C12	H11	107.537	H10	C12	C14	113.452
H11	C12	C14	107.989	C12	C14	H13	109.836
C12	C14	S16	115.867	H13	C14	S16	108.814
C14	S16	H15	96.332

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: LSDA/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	0.052
2	H	0.057
3	C	-0.102
4	H	0.059
5	H	0.057
6	C	-0.094
7	H	0.063
8	H	0.059
9	C	-0.059
10	H	0.047
11	H	0.059
12	C	-0.037
13	H	0.073
14	C	-0.239
15	H	0.102
16	S	-0.099

	x	y	z	Total
	-1.334	0.771	0.622	1.662
CHELPG
AIM
ESP

	x	y	z
x	12.679	0.305	-0.066
y	0.305	10.222	0.309
z	-0.066	0.309	8.704

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)