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	hartrees
Energy at 0K	-592.618380
Energy at 298.15K	-592.629801
Nuclear repulsion energy	303.091276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3017	36.96
2	A	3052	3007	8.86
3	A	3045	3000	5.07
4	A	3038	2993	19.14
5	A	3006	2961	39.12
6	A	2993	2948	19.62
7	A	2985	2940	26.32
8	A	2976	2931	15.28
9	A	2968	2923	0.57
10	A	2623	2583	8.64
11	A	1452	1430	2.94
12	A	1427	1405	12.74
13	A	1422	1401	7.72
14	A	1411	1390	1.55
15	A	1301	1281	10.91
16	A	1290	1271	0.97
17	A	1277	1258	2.59
18	A	1273	1254	2.80
19	A	1237	1219	0.43
20	A	1221	1203	9.25
21	A	1206	1188	3.71
22	A	1189	1171	5.64
23	A	1153	1136	0.29
24	A	1128	1111	4.02
25	A	1109	1092	1.21
26	A	1056	1040	0.40
27	A	975	960	0.94
28	A	964	949	2.17
29	A	941	927	2.78
30	A	929	915	0.40
31	A	899	886	1.65
32	A	848	836	6.30
33	A	816	804	5.89
34	A	798	786	0.35
35	A	727	716	1.65
36	A	605	596	0.80
37	A	457	450	0.66
38	A	369	363	0.94
39	A	248	245	7.37
40	A	199	196	14.63
41	A	168	166	1.41
42	A	40	39	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	-2.575	1.226	-0.698
H2	-2.217	1.127	1.031
C3	-1.889	0.774	0.037
H4	-2.471	-1.159	-0.863
H5	-2.360	-1.185	0.899
C6	-1.891	-0.769	-0.009
H7	-0.131	-1.358	-1.160
H8	-0.182	-2.107	0.454
C9	-0.420	-1.186	-0.104
H10	-0.173	2.160	0.221
H11	-0.210	1.213	-1.289
C12	-0.438	1.177	-0.206
H13	0.276	0.071	1.506
C14	0.340	0.028	0.401
H15	2.449	1.141	0.401
S16	2.087	-0.080	-0.076

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7682	1.1028	2.3923	2.8998	2.2183	3.5863	4.2615	3.2885	2.7371	2.4379	2.1934	3.7849	3.3380	5.1441	4.8810
H2	1.7682		1.1048	2.9789	2.3202	2.1867	3.9143	3.8640	3.1409	2.4297	3.0685	2.1668	2.7494	2.8536	4.7088	4.6045
C3	1.1028	1.1048		2.2095	2.1914	1.5432	3.0103	3.3738	2.4527	2.2141	2.1835	1.5248	2.7094	2.3781	4.3687	4.0673
H4	2.3923	2.9789	2.2095		1.7655	1.1028	2.3667	2.8055	2.1870	4.1801	3.3039	3.1654	3.8303	3.3028	5.5761	4.7490
H5	2.8998	2.3202	2.1914	1.7655		1.1036	3.0390	2.4065	2.1842	4.0544	3.8936	3.2398	2.9829	3.0022	5.3658	4.6848
C6	2.2183	2.1867	1.5432	1.1028	1.1036		2.1836	2.2194	1.5323	3.4042	2.8968	2.4369	2.7751	2.4051	4.7600	4.0378
H7	3.5863	3.9143	3.0103	2.3667	3.0390	2.1836		1.7797	1.1079	3.7796	2.5751	2.7261	3.0517	2.1399	3.9163	2.7796
H8	4.2615	3.8640	3.3738	2.8055	2.4065	2.2194	1.7797		1.1028	4.2737	3.7495	3.3599	2.4616	2.1990	4.1806	3.0884
C9	3.2885	3.1409	2.4527	2.1870	2.1842	1.5323	1.1079	1.1028		3.3710	2.6836	2.3656	2.1578	1.5189	3.7284	2.7398
H10	2.7371	2.4297	2.2141	4.1801	4.0544	3.4042	3.7796	4.2737	3.3710		1.7830	1.1041	2.4941	2.2002	2.8189	3.1953
H11	2.4379	3.0685	2.1835	3.3039	3.8936	2.8968	2.5751	3.7495	2.6836	1.7830		1.1074	3.0584	2.1357	3.1515	2.9010
C12	2.1934	2.1668	1.5248	3.1654	3.2398	2.4369	2.7261	3.3599	2.3656	1.1041	1.1074		2.1605	1.5149	2.9510	2.8237
H13	3.7849	2.7494	2.7094	3.8303	2.9829	2.7751	3.0517	2.4616	2.1578	2.4941	3.0584	2.1605		1.1080	2.6627	2.4090
C14	3.3380	2.8536	2.3781	3.3028	3.0022	2.4051	2.1399	2.1990	1.5189	2.2002	2.1357	1.5149	1.1080		2.3846	1.8135
H15	5.1441	4.7088	4.3687	5.5761	5.3658	4.7600	3.9163	4.1806	3.7284	2.8189	3.1515	2.9510	2.6627	2.3846		1.3597
S16	4.8810	4.6045	4.0673	4.7490	4.6848	4.0378	2.7796	3.0884	2.7398	3.1953	2.9010	2.8237	2.4090	1.8135	1.3597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.451	H1	C3	C6	112.883
H1	C3	C12	112.184	H2	C3	C6	110.242
H2	C3	C12	109.949	C3	C6	H4	112.162
C3	C6	H5	110.679	C3	C6	C9	105.783
C3	C12	H10	113.788	C3	C12	H11	111.111
C3	C12	C14	102.953	H4	C6	H5	106.294
H4	C6	C9	111.140	H5	C6	C9	110.867
C6	C3	C12	105.177	C6	C9	H7	110.567
C6	C9	H8	113.761	C6	C9	C14	104.044
H7	C9	H8	107.228	H7	C9	C14	108.083
H8	C9	C14	113.062	C9	C14	C12	102.473
C9	C14	H13	109.461	C9	C14	S16	110.297
H10	C12	H11	107.465	H10	C12	C14	113.365
H11	C12	C14	108.054	C12	C14	H13	109.941
C12	C14	S16	115.774	H13	C14	S16	108.673
C14	S16	H15	96.386

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: LSDA/6-31+G**

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	0.184
2	H	0.187
3	C	-0.404
4	H	0.185
5	H	0.187
6	C	-0.368
7	H	0.201
8	H	0.194
9	C	-0.355
10	H	0.184
11	H	0.208
12	C	-0.387
13	H	0.225
14	C	-0.311
15	H	0.087
16	S	-0.017

	x	y	z	Total
	-1.576	0.834	0.643	1.895
CHELPG
AIM
ESP

	x	y	z
x	13.881	0.091	-0.051
y	0.091	11.212	-0.047
z	-0.051	-0.047	10.086

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: LSDA/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)