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	hartrees
Energy at 0K	-594.272238
Energy at 298.15K	-594.283573
Nuclear repulsion energy	299.387918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3019	61.19
2	A	3053	3009	17.10
3	A	3046	3002	5.99
4	A	3034	2991	18.87
5	A	3009	2966	41.90
6	A	2997	2955	30.59
7	A	2996	2954	19.31
8	A	2990	2947	16.80
9	A	2983	2940	3.88
10	A	2612	2575	25.24
11	A	1498	1477	0.50
12	A	1476	1455	5.25
13	A	1472	1451	2.39
14	A	1463	1442	0.70
15	A	1325	1306	3.98
16	A	1318	1299	1.25
17	A	1302	1284	0.31
18	A	1298	1280	1.91
19	A	1264	1246	0.44
20	A	1251	1233	16.65
21	A	1229	1212	1.79
22	A	1203	1186	8.03
23	A	1172	1156	0.59
24	A	1146	1130	5.01
25	A	1095	1079	0.28
26	A	1039	1025	1.22
27	A	970	956	0.69
28	A	960	946	0.38
29	A	946	933	2.49
30	A	919	906	1.24
31	A	882	869	1.46
32	A	847	834	3.99
33	A	803	792	7.50
34	A	797	786	1.01
35	A	729	719	2.51
36	A	609	600	0.75
37	A	450	444	0.57
38	A	358	353	1.45
39	A	239	236	3.69
40	A	184	181	19.43
41	A	160	158	1.15
42	A	41	40	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-2.583	1.214	-0.746
H2	-2.283	1.150	0.997
C3	-1.920	0.782	0.021
H4	-2.507	-1.185	-0.839
H5	-2.370	-1.180	0.924
C6	-1.918	-0.781	0.000
H7	-0.155	-1.384	-1.164
H8	-0.193	-2.121	0.456
C9	-0.429	-1.204	-0.107
H10	-0.196	2.170	0.270
H11	-0.211	1.274	-1.271
C12	-0.446	1.200	-0.193
H13	0.293	0.058	1.507
C14	0.345	0.026	0.403
H15	2.499	1.112	0.457
S16	2.120	-0.078	-0.084

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7704	1.1027	2.4017	2.9269	2.2311	3.5797	4.2757	3.3004	2.7655	2.4299	2.2071	3.8325	3.3622	5.2237	4.9217
H2	1.7704		1.1041	2.9788	2.3326	2.2029	3.9513	3.9191	3.1928	2.4341	3.0738	2.1887	2.8437	2.9185	4.8121	4.6963
C3	1.1027	1.1041		2.2257	2.2060	1.5626	3.0344	3.4058	2.4863	2.2276	2.1980	1.5466	2.7622	2.4177	4.4526	4.1313
H4	2.4017	2.9788	2.2257		1.7688	1.1026	2.3822	2.8125	2.2032	4.2225	3.3921	3.2176	3.8592	3.3379	5.6585	4.8169
H5	2.9269	2.3326	2.2060	1.7688		1.1034	3.0503	2.4175	2.1979	4.0468	3.9371	3.2578	2.9939	3.0153	5.4015	4.7312
C6	2.2311	2.2029	1.5626	1.1026	1.1034		2.1965	2.2317	1.5514	3.4270	2.9581	2.4751	2.8040	2.4352	4.8268	4.0989
H7	3.5797	3.9513	3.0344	2.3822	3.0503	2.1965		1.7803	1.1061	3.8324	2.6609	2.7756	3.0685	2.1663	3.9879	2.8369
H8	4.2757	3.9191	3.4058	2.8125	2.4175	2.2317	1.7803		1.1023	4.2952	3.8095	3.3939	2.4679	2.2137	4.2071	3.1326
C9	3.3004	3.1928	2.4863	2.2032	2.1979	1.5514	1.1061	1.1023		3.4028	2.7462	2.4056	2.1728	1.5397	3.7756	2.7863
H10	2.7655	2.4341	2.2276	4.2225	4.0468	3.4270	3.8324	4.2952	3.4028		1.7822	1.1036	2.4959	2.2153	2.9008	3.2463
H11	2.4299	3.0738	2.1980	3.3921	3.9371	2.9581	2.6609	3.8095	2.7462	1.7822		1.1052	3.0742	2.1611	3.2182	2.9446
C12	2.2071	2.1887	1.5466	3.2176	3.2578	2.4751	2.7756	3.3939	2.4056	1.1036	1.1052		2.1781	1.5367	3.0178	2.8690
H13	3.8325	2.8437	2.7622	3.8592	2.9939	2.8040	3.0685	2.4679	2.1728	2.4959	3.0742	2.1781		1.1056	2.6607	2.4261
C14	3.3622	2.9185	2.4177	3.3379	3.0153	2.4352	2.1663	2.2137	1.5397	2.2153	2.1611	1.5367	1.1056		2.4135	1.8437
H15	5.2237	4.8121	4.4526	5.6585	5.4015	4.8268	3.9879	4.2071	3.7756	2.9008	3.2182	3.0178	2.6607	2.4135		1.3611
S16	4.9217	4.6963	4.1313	4.8169	4.7312	4.0989	2.8369	3.1326	2.7863	3.2463	2.9446	2.8690	2.4261	1.8437	1.3611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.691	H1	C3	C6	112.527
H1	C3	C12	111.739	H2	C3	C6	110.218
H2	C3	C12	110.207	C3	C6	H4	112.102
C3	C6	H5	110.496	C3	C6	C9	105.961
C3	C12	H10	113.334	C3	C12	H11	110.871
C3	C12	C14	103.276	H4	C6	H5	106.609
H4	C6	C9	111.102	H5	C6	C9	110.639
C6	C3	C12	105.508	C6	C9	H7	110.366
C6	C9	H8	113.405	C6	C9	C14	103.963
H7	C9	H8	107.443	H7	C9	C14	108.818
H8	C9	C14	112.787	C9	C14	C12	102.881
C9	C14	H13	109.349	C9	C14	S16	110.561
H10	C12	H11	107.578	H10	C12	C14	113.048
H11	C12	C14	108.671	C12	C14	H13	109.961
C12	C14	S16	115.848	H13	C14	S16	108.068
C14	S16	H15	96.558

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: PBEPBE/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	0.158
2	H	0.155
3	C	-0.305
4	H	0.158
5	H	0.157
6	C	-0.302
7	H	0.168
8	H	0.165
9	C	-0.300
10	H	0.151
11	H	0.169
12	C	-0.284
13	H	0.181
14	C	-0.282
15	H	0.102
16	S	-0.092

	x	y	z	Total
	-1.625	0.822	0.676	1.942
CHELPG
AIM
ESP

	x	y	z
x	12.241	0.203	-0.055
y	0.203	9.587	0.218
z	-0.055	0.218	8.311

<r²>	232.674
(<r²>)^1/2	15.254

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)