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	hartrees
Energy at 0K	-594.742309
Energy at 298.15K	-594.753813
Nuclear repulsion energy	299.820160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3122	2991	76.58
2	A	3112	2981	21.70
3	A	3105	2975	6.88
4	A	3092	2963	22.94
5	A	3072	2943	39.09
6	A	3065	2936	35.35
7	A	3058	2930	25.52
8	A	3056	2928	8.61
9	A	3050	2922	10.44
10	A	2670	2558	26.66
11	A	1550	1485	0.29
12	A	1527	1463	4.25
13	A	1525	1461	1.64
14	A	1515	1452	0.32
15	A	1377	1319	3.46
16	A	1367	1309	0.79
17	A	1352	1295	0.26
18	A	1343	1286	2.54
19	A	1313	1258	0.28
20	A	1296	1241	19.86
21	A	1274	1220	1.43
22	A	1245	1192	7.30
23	A	1215	1164	0.66
24	A	1186	1136	5.61
25	A	1118	1071	0.61
26	A	1058	1014	1.49
27	A	999	957	0.36
28	A	987	946	0.80
29	A	964	923	1.04
30	A	934	895	1.96
31	A	894	856	1.52
32	A	873	837	4.21
33	A	823	789	3.80
34	A	817	783	4.23
35	A	748	717	2.65
36	A	629	602	0.57
37	A	461	442	0.34
38	A	364	349	1.62
39	A	248	237	3.91
40	A	205	196	18.92
41	A	161	155	0.69
42	A	41	39	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	-2.576	1.213	-0.740
H2	-2.280	1.144	0.991
C3	-1.919	0.782	0.021
H4	-2.496	-1.174	-0.847
H5	-2.379	-1.178	0.905
C6	-1.919	-0.778	-0.005
H7	-0.157	-1.400	-1.144
H8	-0.204	-2.109	0.473
C9	-0.431	-1.205	-0.100
H10	-0.199	2.160	0.276
H11	-0.215	1.282	-1.259
C12	-0.447	1.200	-0.190
H13	0.300	0.060	1.497
C14	0.345	0.025	0.402
H15	2.510	1.091	0.470
S16	2.120	-0.077	-0.087

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7579	1.0947	2.3911	2.9090	2.2224	3.5844	4.2590	3.2954	2.7532	2.4185	2.1998	3.8220	3.3541	5.2295	4.9141
H2	1.7579		1.0960	2.9663	2.3251	2.1949	3.9417	3.8933	3.1815	2.4227	3.0564	2.1810	2.8431	2.9131	4.8177	4.6913
C3	1.0947	1.0960		2.2165	2.1982	1.5605	3.0373	3.3917	2.4850	2.2183	2.1890	1.5450	2.7606	2.4171	4.4620	4.1307
H4	2.3911	2.9663	2.2165		1.7563	1.0946	2.3683	2.8051	2.1958	4.2014	3.3769	3.2041	3.8513	3.3266	5.6496	4.8047
H5	2.9090	2.3251	2.1982	1.7563		1.0953	3.0310	2.4051	2.1918	4.0355	3.9261	3.2535	3.0096	3.0197	5.4068	4.7368
C6	2.2224	2.1949	1.5605	1.0946	1.0953		2.1883	2.2227	1.5505	3.4162	2.9529	2.4729	2.8075	2.4363	4.8303	4.1002
H7	3.5844	3.9417	3.0373	2.3683	3.0310	2.1883		1.7666	1.0975	3.8336	2.6856	2.7850	3.0522	2.1618	3.9902	2.8378
H8	4.2590	3.8933	3.3917	2.8051	2.4051	2.2227	1.7666		1.0943	4.2739	3.8081	3.3837	2.4511	2.2049	4.1960	3.1379
C9	3.2954	3.1815	2.4850	2.1958	2.1918	1.5505	1.0975	1.0943		3.3939	2.7524	2.4066	2.1640	1.5383	3.7741	2.7895
H10	2.7532	2.4227	2.2183	4.2014	4.0355	3.4162	3.8336	4.2739	3.3939		1.7685	1.0956	2.4797	2.2070	2.9189	3.2430
H11	2.4185	3.0564	2.1890	3.3769	3.9261	2.9529	2.6856	3.8081	2.7524	1.7685		1.0968	3.0580	2.1567	3.2325	2.9450
C12	2.1998	2.1810	1.5450	3.2041	3.2535	2.4729	2.7850	3.3837	2.4066	1.0956	1.0968		2.1682	1.5352	3.0310	2.8686
H13	3.8220	2.8431	2.7606	3.8513	3.0096	2.8075	3.0522	2.4511	2.1640	2.4797	3.0580	2.1682		1.0965	2.6458	2.4167
C14	3.3541	2.9131	2.4171	3.3266	3.0197	2.4363	2.1618	2.2049	1.5383	2.2070	2.1567	1.5352	1.0965		2.4139	1.8441
H15	5.2295	4.8177	4.4620	5.6496	5.4068	4.8303	3.9902	4.1960	3.7741	2.9189	3.2325	3.0310	2.6458	2.4139		1.3513
S16	4.9141	4.6913	4.1307	4.8047	4.7368	4.1002	2.8378	3.1379	2.7895	3.2430	2.9450	2.8686	2.4167	1.8441	1.3513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.726	H1	C3	C6	112.465
H1	C3	C12	111.756	H2	C3	C6	110.198
H2	C3	C12	110.185	C3	C6	H4	111.997
C3	C6	H5	110.501	C3	C6	C9	106.028
C3	C12	H10	113.199	C3	C12	H11	110.771
C3	C12	C14	103.389	H4	C6	H5	106.636
H4	C6	C9	111.052	H5	C6	C9	110.693
C6	C3	C12	105.557	C6	C9	H7	110.286
C6	C9	H8	113.239	C6	C9	C14	104.140
H7	C9	H8	107.407	H7	C9	C14	109.054
H8	C9	C14	112.675	C9	C14	C12	103.072
C9	C14	H13	109.291	C9	C14	S16	110.796
H10	C12	H11	107.543	H10	C12	C14	112.979
H11	C12	C14	108.913	C12	C14	H13	109.828
C12	C14	S16	115.876	H13	C14	S16	107.821
C14	S16	H15	96.922

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B3LYPultrafine/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	0.143
2	H	0.140
3	C	-0.276
4	H	0.144
5	H	0.142
6	C	-0.274
7	H	0.154
8	H	0.151
9	C	-0.275
10	H	0.137
11	H	0.154
12	C	-0.258
13	H	0.165
14	C	-0.247
15	H	0.087
16	S	-0.088

	x	y	z	Total
	-1.608	0.797	0.688	1.922
CHELPG
AIM
ESP

	x	y	z
x	11.894	0.216	-0.061
y	0.216	9.332	0.222
z	-0.061	0.222	8.155

<r²>	232.560
(<r²>)^1/2	15.250

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)