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	hartrees
Energy at 0K	-587.806803
Energy at 298.15K	-587.817855
Nuclear repulsion energy	294.060054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3359	3108	12.80
2	A	3350	3099	0.74
3	A	3346	3096	1.38
4	A	3342	3092	1.12
5	A	3248	3005	6.24
6	A	3243	3001	4.23
7	A	3239	2997	5.49
8	A	3236	2994	6.66
9	A	3220	2979	7.71
10	A	2834	2622	34.57
11	A	1645	1522	0.00
12	A	1630	1508	0.12
13	A	1628	1506	0.60
14	A	1623	1501	0.01
15	A	1443	1335	0.13
16	A	1425	1319	2.53
17	A	1414	1308	0.62
18	A	1393	1289	3.73
19	A	1364	1262	0.92
20	A	1349	1248	14.69
21	A	1326	1227	0.22
22	A	1295	1198	2.89
23	A	1268	1173	0.62
24	A	1235	1142	5.08
25	A	1149	1063	0.75
26	A	1112	1029	0.75
27	A	1048	970	1.05
28	A	1038	960	0.79
29	A	1006	931	1.20
30	A	978	905	1.94
31	A	953	881	4.16
32	A	927	857	0.65
33	A	854	790	2.04
34	A	842	779	0.12
35	A	782	723	3.06
36	A	651	603	0.43
37	A	478	442	1.21
38	A	365	337	0.46
39	A	245	227	0.78
40	A	178	165	9.86
41	A	138	127	0.09
42	A	29	27	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-2.596	1.217	-0.805
H2	-2.357	1.161	0.971
C3	-1.959	0.796	0.000
H4	-2.511	-1.186	-0.901
H5	-2.451	-1.192	0.889
C6	-1.958	-0.794	-0.022
H7	-0.148	-1.486	-1.114
H8	-0.244	-2.132	0.560
C9	-0.439	-1.239	-0.070
H10	-0.232	2.190	0.358
H11	-0.208	1.368	-1.243
C12	-0.452	1.236	-0.166
H13	0.322	0.068	1.535
C14	0.380	0.021	0.421
H15	2.517	1.060	0.577
S16	2.155	-0.074	-0.113

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7928	1.1103	2.4069	2.9491	2.2508	3.6600	4.3147	3.3508	2.8086	2.4332	2.2376	3.9133	3.4339	5.2993	4.9721
H2	1.7928		1.1106	3.0063	2.3567	2.2289	4.0290	3.9346	3.2438	2.4387	3.0922	2.2199	2.9481	3.0152	4.8910	4.8018
C3	1.1103	1.1106		2.2460	2.2323	1.5898	3.1189	3.4392	2.5408	2.2481	2.2229	1.5790	2.8440	2.4995	4.5210	4.2065
H4	2.4069	3.0063	2.2460		1.7912	1.1101	2.3911	2.8580	2.2332	4.2633	3.4564	3.2625	3.9408	3.4003	5.7018	4.8605
H5	2.9491	2.3567	2.2323	1.7912		1.1103	3.0664	2.4216	2.2297	4.0795	4.0166	3.3174	3.1134	3.1153	5.4637	4.8441
C6	2.2508	2.2289	1.5898	1.1101	1.1103		2.2237	2.2509	1.5833	3.4676	3.0375	2.5312	2.8918	2.5148	4.8804	4.1757
H7	3.6600	4.0290	3.1189	2.3911	3.0664	2.2237		1.7970	1.1117	3.9605	2.8575	2.8978	3.1067	2.2153	4.0553	2.8806
H8	4.3147	3.9346	3.4392	2.8580	2.4216	2.2509	1.7970		1.1104	4.3267	3.9374	3.4516	2.4718	2.2462	4.2206	3.2309
C9	3.3508	3.2438	2.5408	2.2332	2.2297	1.5833	1.1117	1.1104		3.4613	2.8678	2.4763	2.2046	1.5806	3.7999	2.8430
H10	2.8086	2.4387	2.2481	4.2633	4.0795	3.4676	3.9605	4.3267	3.4613		1.7997	1.1109	2.4890	2.2542	2.9805	3.3238
H11	2.4332	3.0922	2.2229	3.4564	4.0166	3.0375	2.8575	3.9374	2.8678	1.7997		1.1115	3.1123	2.2199	3.2910	2.9899
C12	2.2376	2.2199	1.5790	3.2625	3.3174	2.5312	2.8978	3.4516	2.4763	1.1109	1.1115		2.2040	1.5849	3.0657	2.9180
H13	3.9133	2.9481	2.8440	3.9408	3.1134	2.8918	3.1067	2.4718	2.2046	2.4890	3.1123	2.2040		1.1161	2.5924	2.4685
C14	3.4339	3.0152	2.4995	3.4003	3.1153	2.5148	2.2153	2.2462	1.5806	2.2542	2.2199	1.5849	1.1161		2.3815	1.8560
H15	5.2993	4.8910	4.5210	5.7018	5.4637	4.8804	4.0553	4.2206	3.7999	2.9805	3.2910	3.0657	2.5924	2.3815		1.3765
S16	4.9721	4.8018	4.2065	4.8605	4.8441	4.1757	2.8806	3.2309	2.8430	3.3238	2.9899	2.9180	2.4685	1.8560	1.3765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.661	H1	C3	C6	111.715
H1	C3	C12	111.425	H2	C3	C6	109.998
H2	C3	C12	110.028	C3	C6	H4	111.349
C3	C6	H5	110.269	C3	C6	C9	106.399
C3	C12	H10	112.219	C3	C12	H11	110.205
C3	C12	C14	104.371	H4	C6	H5	107.550
H4	C6	C9	110.793	H5	C6	C9	110.513
C6	C3	C12	106.028	C6	C9	H7	109.964
C6	C9	H8	112.166	C6	C9	C14	105.275
H7	C9	H8	107.937	H7	C9	C14	109.496
H8	C9	C14	111.981	C9	C14	C12	102.934
C9	C14	H13	108.440	C9	C14	S16	111.385
H10	C12	H11	108.153	H10	C12	C14	112.285
H11	C12	C14	109.572	C12	C14	H13	108.117
C12	C14	S16	115.773	H13	C14	S16	109.797
C14	S16	H15	93.726

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: BLYP/STO-3G

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	0.068
2	H	0.066
3	C	-0.132
4	H	0.068
5	H	0.067
6	C	-0.132
7	H	0.067
8	H	0.069
9	C	-0.133
10	H	0.064
11	H	0.067
12	C	-0.134
13	H	0.064
14	C	-0.129
15	H	-0.029
16	S	0.091

	x	y	z	Total
	-0.523	0.466	0.461	0.839
CHELPG
AIM
ESP

	x	y	z
x	6.615	0.345	-0.032
y	0.345	5.019	0.398
z	-0.032	0.398	4.199

<r²>	237.834
(<r²>)^1/2	15.422

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)