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	hartrees
Energy at 0K	-594.551606
Energy at 298.15K	-594.563103
Nuclear repulsion energy	298.108980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3015	66.22
2	A	3136	3003	23.44
3	A	3130	2997	6.77
4	A	3113	2982	15.29
5	A	3096	2965	8.64
6	A	3083	2953	45.54
7	A	3071	2941	27.81
8	A	3069	2939	33.45
9	A	3068	2938	1.78
10	A	2527	2420	50.21
11	A	1558	1493	1.45
12	A	1541	1475	9.73
13	A	1537	1472	5.67
14	A	1529	1465	1.93
15	A	1384	1325	9.12
16	A	1376	1317	0.50
17	A	1360	1303	0.91
18	A	1349	1292	1.48
19	A	1334	1278	0.83
20	A	1305	1249	15.99
21	A	1286	1231	2.31
22	A	1253	1200	7.99
23	A	1227	1175	1.18
24	A	1198	1147	4.91
25	A	1136	1088	0.25
26	A	1080	1034	2.22
27	A	1018	974	1.11
28	A	1005	962	0.82
29	A	979	938	2.20
30	A	952	912	1.75
31	A	907	868	2.57
32	A	857	820	5.55
33	A	824	789	9.26
34	A	819	784	3.84
35	A	752	721	5.95
36	A	645	618	0.85
37	A	465	445	0.30
38	A	359	344	2.94
39	A	242	231	3.80
40	A	171	164	27.78
41	A	156	149	1.96
42	A	40	38	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-2.561	1.204	-0.788
H2	-2.321	1.157	0.955
C3	-1.930	0.784	0.002
H4	-2.503	-1.178	-0.852
H5	-2.395	-1.166	0.904
C6	-1.931	-0.777	-0.010
H7	-0.158	-1.399	-1.134
H8	-0.225	-2.111	0.484
C9	-0.443	-1.207	-0.092
H10	-0.215	2.155	0.316
H11	-0.196	1.299	-1.234
C12	-0.451	1.203	-0.171
H13	0.303	0.051	1.515
C14	0.324	0.020	0.420
H15	2.537	1.116	0.467
S16	2.145	-0.079	-0.095

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7605	1.0949	2.3837	2.9167	2.2197	3.5595	4.2504	3.2835	2.7616	2.4082	2.1987	3.8524	3.3439	5.2509	4.9264
H2	1.7605		1.0965	2.9587	2.3249	2.1964	3.9473	3.9116	3.1956	2.4169	3.0546	2.1843	2.9031	2.9284	4.8830	4.7517
C3	1.0949	1.0965		2.2153	2.1982	1.5607	3.0322	3.3941	2.4861	2.2178	2.1902	1.5469	2.7956	2.4157	4.5030	4.1658
H4	2.3837	2.9587	2.2153		1.7593	1.0950	2.3724	2.8014	2.1959	4.2084	3.4064	3.2165	3.8720	3.3234	5.6926	4.8357
H5	2.9167	2.3249	2.1982	1.7593		1.0960	3.0349	2.4040	2.1911	4.0159	3.9345	3.2475	3.0223	3.0051	5.4514	4.7736
C6	2.2197	2.1964	1.5607	1.0950	1.0960		2.1895	2.2213	1.5503	3.4125	2.9691	2.4769	2.8285	2.4292	4.8751	4.1354
H7	3.5595	3.9473	3.0322	2.3724	3.0349	2.1895		1.7690	1.0978	3.8393	2.7002	2.7898	3.0554	2.1592	4.0190	2.8504
H8	4.2504	3.9116	3.3941	2.8014	2.4040	2.2213	1.7690		1.0940	4.2696	3.8184	3.3855	2.4526	2.2014	4.2470	3.1746
C9	3.2835	3.1956	2.4861	2.1959	2.1911	1.5503	1.0978	1.0940		3.3944	2.7649	2.4109	2.1729	1.5348	3.8195	2.8232
H10	2.7616	2.4169	2.2178	4.2084	4.0159	3.4125	3.8393	4.2696	3.3944		1.7710	1.0954	2.4774	2.2046	2.9459	3.2757
H11	2.4082	3.0546	2.1902	3.4064	3.9345	2.9691	2.7002	3.8184	2.7649	1.7710		1.0972	3.0607	2.1545	3.2247	2.9454
C12	2.1987	2.1843	1.5469	3.2165	3.2475	2.4769	2.7898	3.3855	2.4109	1.0954	1.0972		2.1773	1.5322	3.0562	2.8955
H13	3.8524	2.9031	2.7956	3.8720	3.0223	2.8285	3.0554	2.4526	2.1729	2.4774	3.0607	2.1773		1.0959	2.6872	2.4498
C14	3.3439	2.9284	2.4157	3.3234	3.0051	2.4292	2.1592	2.2014	1.5348	2.2046	2.1545	1.5322	1.0959		2.4700	1.8952
H15	5.2509	4.8830	4.5030	5.6926	5.4514	4.8751	4.0190	4.2470	3.8195	2.9459	3.2247	3.0562	2.6872	2.4700		1.3775
S16	4.9264	4.7517	4.1658	4.8357	4.7736	4.1354	2.8504	3.1746	2.8232	3.2757	2.9454	2.8955	2.4498	1.8952	1.3775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.901	H1	C3	C6	112.219
H1	C3	C12	111.516	H2	C3	C6	110.272
H2	C3	C12	110.284	C3	C6	H4	111.863
C3	C6	H5	110.451	C3	C6	C9	106.094
C3	C12	H10	113.029	C3	C12	H11	110.710
C3	C12	C14	103.356	H4	C6	H5	106.828
H4	C6	C9	111.053	H5	C6	C9	110.611
C6	C3	C12	105.697	C6	C9	H7	110.382
C6	C9	H8	113.158	C6	C9	C14	103.883
H7	C9	H8	107.630	H7	C9	C14	109.078
H8	C9	C14	112.661	C9	C14	C12	103.642
C9	C14	H13	110.260	C9	C14	S16	110.347
H10	C12	H11	107.745	H10	C12	C14	113.019
H11	C12	C14	108.926	C12	C14	H13	110.787
C12	C14	S16	114.896	H13	C14	S16	106.915
C14	S16	H15	96.728

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B3PW91/6-31G

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	0.166
2	H	0.163
3	C	-0.317
4	H	0.166
5	H	0.165
6	C	-0.315
7	H	0.181
8	H	0.174
9	C	-0.295
10	H	0.160
11	H	0.182
12	C	-0.288
13	H	0.201
14	C	-0.415
15	H	0.055
16	S	0.017

	x	y	z	Total
	-1.876	0.995	0.830	2.280
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>	235.425
(<r²>)^1/2	15.344

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)