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	hartrees
Energy at 0K	-592.636132
Energy at 298.15K	-592.647537
Nuclear repulsion energy	302.917328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3029	34.17
2	A	3053	3018	9.26
3	A	3048	3013	6.19
4	A	3038	3004	14.37
5	A	3007	2973	35.01
6	A	2993	2959	18.88
7	A	2988	2954	19.95
8	A	2975	2942	9.85
9	A	2968	2935	3.02
10	A	2609	2580	2.19
11	A	1432	1416	3.70
12	A	1407	1391	10.44
13	A	1403	1387	6.30
14	A	1390	1375	3.48
15	A	1285	1271	7.89
16	A	1273	1259	1.13
17	A	1264	1250	2.50
18	A	1259	1245	3.46
19	A	1225	1211	0.16
20	A	1204	1191	7.89
21	A	1195	1181	2.73
22	A	1177	1164	4.94
23	A	1145	1132	0.15
24	A	1119	1106	1.95
25	A	1099	1086	2.43
26	A	1054	1042	0.25
27	A	971	960	0.87
28	A	960	949	2.66
29	A	930	919	1.39
30	A	923	912	0.87
31	A	899	889	1.07
32	A	840	831	6.01
33	A	809	799	3.22
34	A	788	779	0.48
35	A	726	717	1.28
36	A	607	600	0.61
37	A	455	449	0.48
38	A	364	360	0.79
39	A	244	241	3.48
40	A	185	183	11.96
41	A	163	161	1.49
42	A	46	46	0.10

Atom	x (Å)	y (Å)	z (Å)
H1	-2.580	1.229	-0.696
H2	-2.219	1.115	1.037
C3	-1.890	0.771	0.037
H4	-2.445	-1.147	-0.904
H5	-2.388	-1.198	0.865
C6	-1.890	-0.769	-0.025
H7	-0.107	-1.385	-1.132
H8	-0.188	-2.097	0.502
C9	-0.417	-1.188	-0.083
H10	-0.177	2.164	0.227
H11	-0.208	1.213	-1.287
C12	-0.441	1.179	-0.202
H13	0.289	0.086	1.516
C14	0.339	0.034	0.408
H15	2.475	1.124	0.432
S16	2.084	-0.079	-0.085

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7739	1.1057	2.3884	2.8920	2.2177	3.6239	4.2679	3.3001	2.7386	2.4443	2.1952	3.7982	3.3416	5.1803	4.8821
H2	1.7739		1.1077	2.9889	2.3258	2.1877	3.9255	3.8375	3.1309	2.4335	3.0744	2.1675	2.7523	2.8471	4.7325	4.6042
C3	1.1057	1.1077		2.2070	2.1936	1.5414	3.0314	3.3671	2.4533	2.2158	2.1854	1.5237	2.7208	2.3767	4.3970	4.0656
H4	2.3884	2.9889	2.2070		1.7703	1.1058	2.3610	2.8234	2.1881	4.1696	3.2745	3.1492	3.8533	3.2967	5.5814	4.7248
H5	2.8920	2.3258	2.1936	1.7703		1.1064	3.0371	2.4040	2.1875	4.0742	3.8986	3.2528	3.0395	3.0276	5.4067	4.7071
C6	2.2177	2.1877	1.5414	1.1058	1.1064		2.1868	2.2219	1.5324	3.4061	2.8900	2.4344	2.8022	2.4089	4.7801	4.0341
H7	3.6239	3.9255	3.0314	2.3610	3.0371	2.1868		1.7840	1.1107	3.8010	2.6045	2.7475	3.0544	2.1410	3.9255	2.7572
H8	4.2679	3.8375	3.3671	2.8234	2.4040	2.2219	1.7840		1.1056	4.2701	3.7627	3.3606	2.4539	2.1978	4.1805	3.0954
C9	3.3001	3.1309	2.4533	2.1881	2.1875	1.5324	1.1107	1.1056		3.3745	2.6935	2.3697	2.1628	1.5186	3.7382	2.7357
H10	2.7386	2.4335	2.2158	4.1696	4.0742	3.4061	3.8010	4.2701	3.3745		1.7886	1.1067	2.4890	2.1989	2.8564	3.2007
H11	2.4443	3.0744	2.1854	3.2745	3.8986	2.8900	2.6045	3.7627	2.6935	1.7886		1.1100	3.0615	2.1358	3.1877	2.8926
C12	2.1952	2.1675	1.5237	3.1492	3.2528	2.4344	2.7475	3.3606	2.3697	1.1067	1.1100		2.1633	1.5140	2.9852	2.8240
H13	3.7982	2.7523	2.7208	3.8533	3.0395	2.8022	3.0544	2.4539	2.1628	2.4890	3.0615	2.1633		1.1101	2.6520	2.4113
C14	3.3416	2.8471	2.3767	3.2967	3.0276	2.4089	2.1410	2.1978	1.5186	2.1989	2.1358	1.5140	1.1101		2.3981	1.8169
H15	5.1803	4.7325	4.3970	5.5814	5.4067	4.7801	3.9255	4.1805	3.7382	2.8564	3.1877	2.9852	2.6520	2.3981		1.3670
S16	4.8821	4.6042	4.0656	4.7248	4.7071	4.0341	2.7572	3.0954	2.7357	3.2007	2.8926	2.8240	2.4113	1.8169	1.3670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.532	H1	C3	C6	112.769
H1	C3	C12	112.233	H2	C3	C6	110.270
H2	C3	C12	109.913	C3	C6	H4	111.906
C3	C6	H5	110.814	C3	C6	C9	105.903
C3	C12	H10	113.844	C3	C12	H11	111.185
C3	C12	C14	102.963	H4	C6	H5	106.306
H4	C6	C9	111.035	H5	C6	C9	110.962
C6	C3	C12	105.165	C6	C9	H7	110.647
C6	C9	H8	113.772	C6	C9	C14	104.284
H7	C9	H8	107.206	H7	C9	C14	108.032
H8	C9	C14	112.806	C9	C14	C12	102.775
C9	C14	H13	109.740	C9	C14	S16	109.883
H10	C12	H11	107.585	H10	C12	C14	113.166
H11	C12	C14	107.981	C12	C14	H13	110.099
C12	C14	S16	115.649	H13	C14	S16	108.517
C14	S16	H15	96.716

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: LSDA/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	-0.346
2	H	-0.387
3	C	0.725
4	H	-0.315
5	H	-0.330
6	C	0.740
7	H	-0.408
8	H	-0.395
9	C	0.839
10	H	-0.418
11	H	-0.367
12	C	0.866
13	H	-0.561
14	C	0.143
15	H	-0.002
16	S	0.217

	x	y	z	Total
	-1.557	0.706	0.615	1.816
CHELPG
AIM
ESP

	x	y	z
x	14.973	0.137	-0.007
y	0.137	12.098	-0.020
z	-0.007	-0.020	10.719

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)