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	hartrees
Energy at 0K	-594.666062
Energy at 298.15K	-594.677534
Nuclear repulsion energy	296.854421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3013	76.86
2	A	3119	3001	26.30
3	A	3114	2996	8.13
4	A	3096	2979	18.83
5	A	3087	2969	7.22
6	A	3072	2955	44.22
7	A	3062	2945	26.77
8	A	3057	2941	35.58
9	A	3057	2941	3.19
10	A	2499	2404	53.50
11	A	1561	1502	0.89
12	A	1545	1486	7.50
13	A	1542	1483	3.73
14	A	1536	1477	1.59
15	A	1385	1332	5.96
16	A	1378	1325	0.27
17	A	1361	1310	0.53
18	A	1348	1297	1.88
19	A	1337	1286	0.66
20	A	1303	1254	18.24
21	A	1286	1237	1.94
22	A	1249	1202	8.72
23	A	1228	1181	1.24
24	A	1195	1149	5.79
25	A	1120	1078	0.31
26	A	1064	1023	2.73
27	A	1018	980	0.99
28	A	996	958	0.43
29	A	965	929	1.34
30	A	936	901	2.33
31	A	893	859	2.42
32	A	853	821	4.45
33	A	815	784	8.33
34	A	815	784	4.37
35	A	747	718	7.28
36	A	645	620	0.76
37	A	464	446	0.19
38	A	353	339	3.23
39	A	241	232	3.59
40	A	175	168	25.89
41	A	154	148	1.60
42	A	42	40	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-2.573	1.213	-0.781
H2	-2.328	1.151	0.962
C3	-1.939	0.787	0.003
H4	-2.497	-1.173	-0.877
H5	-2.423	-1.176	0.881
C6	-1.941	-0.780	-0.020
H7	-0.152	-1.422	-1.117
H8	-0.235	-2.109	0.511
C9	-0.446	-1.213	-0.081
H10	-0.221	2.160	0.317
H11	-0.203	1.305	-1.233
C12	-0.456	1.208	-0.170
H13	0.311	0.059	1.518
C14	0.323	0.023	0.424
H15	2.556	1.113	0.471
S16	2.157	-0.079	-0.099

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7610	1.0948	2.3893	2.9141	2.2251	3.5946	4.2626	3.3016	2.7632	2.4150	2.2040	3.8647	3.3548	5.2811	4.9511
H2	1.7610		1.0965	2.9688	2.3309	2.2009	3.9597	3.9002	3.1963	2.4229	3.0589	2.1886	2.9093	2.9303	4.9087	4.7703
C3	1.0948	1.0965		2.2196	2.2035	1.5667	3.0545	3.3979	2.4970	2.2222	2.1942	1.5523	2.8086	2.4243	4.5318	4.1886
H4	2.3893	2.9688	2.2196		1.7594	1.0949	2.3709	2.8139	2.2007	4.2093	3.3961	3.2151	3.8913	3.3278	5.7081	4.8443
H5	2.9141	2.3309	2.2035	1.7594		1.0958	3.0345	2.4067	2.1982	4.0368	3.9439	3.2646	3.0666	3.0302	5.4953	4.8106
C6	2.2251	2.2009	1.5667	1.0949	1.0958		2.1945	2.2263	1.5571	3.4228	2.9733	2.4859	2.8531	2.4420	4.9038	4.1583
H7	3.5946	3.9597	3.0545	2.3709	3.0345	2.1945		1.7683	1.0975	3.8595	2.7305	2.8116	3.0583	2.1650	4.0351	2.8585
H8	4.2626	3.9002	3.3979	2.8139	2.4067	2.2263	1.7683		1.0939	4.2737	3.8339	3.3931	2.4525	2.2051	4.2632	3.1964
C9	3.3016	3.1963	2.4970	2.2007	2.1982	1.5571	1.0975	1.0939		3.4041	2.7802	2.4224	2.1789	1.5402	3.8378	2.8398
H10	2.7632	2.4229	2.2222	4.2093	4.0368	3.4228	3.8595	4.2737	3.4041		1.7706	1.0954	2.4782	2.2083	2.9724	3.2934
H11	2.4150	3.0589	2.1942	3.3961	3.9439	2.9733	2.7305	3.8339	2.7802	1.7706		1.0968	3.0640	2.1605	3.2487	2.9618
C12	2.2040	2.1886	1.5523	3.2151	3.2646	2.4859	2.8116	3.3931	2.4224	1.0954	1.0968		2.1815	1.5373	3.0808	2.9135
H13	3.8647	2.9093	2.8086	3.8913	3.0666	2.8531	3.0583	2.4525	2.1789	2.4782	3.0640	2.1815		1.0950	2.6926	2.4590
C14	3.3548	2.9303	2.4243	3.3278	3.0302	2.4420	2.1650	2.2051	1.5402	2.2083	2.1605	1.5373	1.0950		2.4861	1.9108
H15	5.2811	4.9087	4.5318	5.7081	5.4953	4.9038	4.0351	4.2632	3.8378	2.9724	3.2487	3.0808	2.6926	2.4861		1.3805
S16	4.9511	4.7703	4.1886	4.8443	4.8106	4.1583	2.8585	3.1964	2.8398	3.2934	2.9618	2.9135	2.4590	1.9108	1.3805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.955	H1	C3	C6	112.226
H1	C3	C12	111.560	H2	C3	C6	110.214
H2	C3	C12	110.241	C3	C6	H4	111.784
C3	C6	H5	110.456	C3	C6	C9	106.133
C3	C12	H10	112.993	C3	C12	H11	110.663
C3	C12	C14	103.375	H4	C6	H5	106.863
H4	C6	C9	110.957	H5	C6	C9	110.707
C6	C3	C12	105.687	C6	C9	H7	110.317
C6	C9	H8	113.069	C6	C9	C14	104.078
H7	C9	H8	107.592	H7	C9	C14	109.175
H8	C9	C14	112.571	C9	C14	C12	103.838
C9	C14	H13	110.412	C9	C14	S16	110.288
H10	C12	H11	107.740	H10	C12	C14	112.957
H11	C12	C14	109.064	C12	C14	H13	110.814
C12	C14	S16	114.904	H13	C14	S16	106.616
C14	S16	H15	96.789

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B3LYP/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	0.136
2	H	0.134
3	C	-0.259
4	H	0.137
5	H	0.135
6	C	-0.258
7	H	0.152
8	H	0.144
9	C	-0.241
10	H	0.130
11	H	0.153
12	C	-0.233
13	H	0.169
14	C	-0.349
15	H	0.041
16	S	0.009

	x	y	z	Total
	-1.868	0.957	0.824	2.255
CHELPG
AIM
ESP

	x	y	z
x	12.060	0.321	-0.111
y	0.321	9.254	0.348
z	-0.111	0.348	7.990

<r²>	237.686
(<r²>)^1/2	15.417

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)