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	hartrees
Energy at 0K	-594.613008
Energy at 298.15K	-594.624324
HF Energy	-594.613008
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3073	3013	87.83
2	A	3062	3002	25.58
3	A	3056	2996	6.41
4	A	3042	2983	23.60
5	A	3018	2959	48.78
6	A	3009	2950	43.32
7	A	3004	2945	28.70
8	A	3001	2943	20.22
9	A	2995	2936	5.29
10	A	2627	2576	32.50
11	A	1519	1489	0.30
12	A	1498	1469	4.00
13	A	1494	1465	1.31
14	A	1485	1456	0.30
15	A	1345	1319	3.31
16	A	1338	1312	1.30
17	A	1321	1295	0.06
18	A	1316	1290	2.10
19	A	1283	1258	0.40
20	A	1271	1246	19.81
21	A	1246	1222	1.43
22	A	1218	1194	8.34
23	A	1189	1165	0.68
24	A	1162	1140	5.05
25	A	1097	1076	0.41
26	A	1037	1017	1.70
27	A	979	959	0.43
28	A	969	950	0.82
29	A	947	929	1.04
30	A	918	900	2.05
31	A	876	859	1.70
32	A	855	838	3.60
33	A	807	791	4.62
34	A	805	789	4.18
35	A	734	719	2.67
36	A	617	605	0.61
37	A	455	446	0.40
38	A	360	353	1.59
39	A	243	238	3.89
40	A	192	188	18.70
41	A	159	156	0.52
42	A	4	4	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	-2.571	1.211	-0.757
H2	-2.285	1.158	0.985
C3	-1.918	0.786	0.018
H4	-2.517	-1.185	-0.821
H5	-2.358	-1.168	0.936
C6	-1.920	-0.778	0.006
H7	-0.169	-1.375	-1.170
H8	-0.197	-2.123	0.439
C9	-0.433	-1.205	-0.115
H10	-0.189	2.161	0.280
H11	-0.205	1.279	-1.262
C12	-0.442	1.200	-0.190
H13	0.289	0.048	1.501
C14	0.343	0.019	0.402
H15	2.484	1.118	0.439
S16	2.121	-0.078	-0.081

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7660	1.0986	2.3970	2.9273	2.2277	3.5539	4.2641	3.2893	2.7668	2.4207	2.2039	3.8252	3.3553	5.1958	4.9130
H2	1.7660		1.0998	2.9676	2.3277	2.2004	3.9421	3.9272	3.1972	2.4278	3.0641	2.1861	2.8499	2.9228	4.7998	4.6984
C3	1.0986	1.0998		2.2235	2.2029	1.5638	3.0230	3.4058	2.4868	2.2252	2.1944	1.5475	2.7599	2.4185	4.4348	4.1317
H4	2.3970	2.9676	2.2235		1.7648	1.0985	2.3822	2.8023	2.2006	4.2223	3.4074	3.2238	3.8454	3.3360	5.6485	4.8255
H5	2.9273	2.3277	2.2029	1.7648		1.0993	3.0452	2.4140	2.1929	4.0265	3.9309	3.2473	2.9663	2.9981	5.3770	4.7200
C6	2.2277	2.2004	1.5638	1.0985	1.0993		2.1926	2.2280	1.5513	3.4219	2.9633	2.4772	2.7921	2.4320	4.8143	4.1019
H7	3.5539	3.9421	3.0230	2.3822	3.0452	2.1926		1.7754	1.1015	3.8215	2.6554	2.7683	3.0611	2.1627	3.9801	2.8475
H8	4.2641	3.9272	3.4058	2.8023	2.4140	2.2280	1.7754		1.0980	4.2867	3.8036	3.3908	2.4649	2.2096	4.2063	3.1343
C9	3.2893	3.1972	2.4868	2.2006	2.1929	1.5513	1.1015	1.0980		3.3976	2.7455	2.4060	2.1685	1.5391	3.7702	2.7918
H10	2.7668	2.4278	2.2252	4.2223	4.0265	3.4219	3.8215	4.2867	3.3976		1.7767	1.0994	2.4868	2.2099	2.8732	3.2372
H11	2.4207	3.0641	2.1944	3.4074	3.9309	2.9633	2.6554	3.8036	2.7455	1.7767		1.1006	3.0654	2.1579	3.1861	2.9406
C12	2.2039	2.1861	1.5475	3.2238	3.2473	2.4772	2.7683	3.3908	2.4060	1.0994	1.1006		2.1731	1.5364	2.9937	2.8658
H13	3.8252	2.8499	2.7599	3.8454	2.9663	2.7921	3.0611	2.4649	2.1685	2.4868	3.0654	2.1731		1.1011	2.6633	2.4243
C14	3.3553	2.9228	2.4185	3.3360	2.9981	2.4320	2.1627	2.2096	1.5391	2.2099	2.1579	1.5364	1.1011		2.4066	1.8448
H15	5.1958	4.7998	4.4348	5.6485	5.3770	4.8143	3.9801	4.2063	3.7702	2.8732	3.1861	2.9937	2.6633	2.4066		1.3545
S16	4.9130	4.6984	4.1317	4.8255	4.7200	4.1019	2.8475	3.1343	2.7918	3.2372	2.9406	2.8658	2.4243	1.8448	1.3545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.762	H1	C3	C6	112.597
H1	C3	C12	112.005	H2	C3	C6	110.151
H2	C3	C12	109.943	C3	C6	H4	111.955
C3	C6	H5	110.577	C3	C6	C9	105.964
C3	C12	H10	113.403	C3	C12	H11	110.774
C3	C12	C14	103.209	H4	C6	H5	106.652
H4	C6	C9	111.064	H5	C6	C9	110.697
C6	C3	C12	105.418	C6	C9	H7	110.244
C6	C9	H8	113.411	C6	C9	C14	104.180
H7	C9	H8	107.429	H7	C9	C14	108.758
H8	C9	C14	112.756	C9	C14	C12	102.923
C9	C14	H13	109.104	C9	C14	S16	111.016
H10	C12	H11	107.638	H10	C12	C14	113.093
H11	C12	C14	108.648	C12	C14	H13	109.516
C12	C14	S16	115.922	H13	C14	S16	108.159
C14	S16	H15	96.950

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B97D3/6-31G*

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	0.148
2	H	0.145
3	C	-0.286
4	H	0.149
5	H	0.147
6	C	-0.284
7	H	0.158
8	H	0.156
9	C	-0.282
10	H	0.142
11	H	0.159
12	C	-0.268
13	H	0.170
14	C	-0.255
15	H	0.092
16	S	-0.092

	x	y	z	Total
	-1.639	0.807	0.649	1.939
CHELPG
AIM
ESP

	x	y	z
x	12.176	0.202	-0.065
y	0.202	9.547	0.211
z	-0.065	0.211	8.269

<r²>	232.478
(<r²>)^1/2	15.247

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)