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	hartrees
Energy at 0K	-594.809660
Energy at 298.15K	-594.821198
Nuclear repulsion energy	300.147011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	3001	91.41
2	A	3093	2989	25.45
3	A	3087	2983	9.82
4	A	3073	2970	30.09
5	A	3058	2955	40.13
6	A	3051	2948	39.50
7	A	3042	2939	24.90
8	A	3041	2938	10.78
9	A	3034	2932	13.24
10	A	2616	2528	18.02
11	A	1537	1485	1.00
12	A	1515	1464	6.28
13	A	1512	1461	4.46
14	A	1503	1452	0.94
15	A	1367	1321	6.74
16	A	1357	1311	0.65
17	A	1345	1299	0.75
18	A	1337	1292	1.57
19	A	1310	1265	0.25
20	A	1294	1250	19.46
21	A	1273	1230	2.01
22	A	1239	1197	6.39
23	A	1212	1171	0.93
24	A	1185	1145	5.97
25	A	1112	1075	0.53
26	A	1052	1017	1.82
27	A	1000	966	0.42
28	A	985	952	0.60
29	A	959	927	1.41
30	A	930	899	1.84
31	A	890	860	2.18
32	A	871	842	4.72
33	A	823	795	3.75
34	A	812	784	4.36
35	A	748	723	2.44
36	A	631	609	0.55
37	A	463	447	0.41
38	A	363	351	1.23
39	A	248	240	3.31
40	A	206	199	19.13
41	A	162	157	0.57
42	A	43	42	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-2.578	1.217	-0.728
H2	-2.274	1.132	0.996
C3	-1.917	0.780	0.024
H4	-2.472	-1.162	-0.877
H5	-2.400	-1.188	0.872
C6	-1.917	-0.778	-0.018
H7	-0.140	-1.424	-1.118
H8	-0.210	-2.097	0.508
C9	-0.428	-1.205	-0.084
H10	-0.204	2.159	0.275
H11	-0.217	1.282	-1.255
C12	-0.448	1.199	-0.188
H13	0.312	0.070	1.497
C14	0.345	0.029	0.405
H15	2.514	1.078	0.490
S16	2.116	-0.076	-0.093

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7528	1.0924	2.3861	2.8943	2.2186	3.6150	4.2565	3.3022	2.7442	2.4202	2.1971	3.8236	3.3527	5.2378	4.9105
H2	1.7528		1.0939	2.9682	2.3269	2.1922	3.9437	3.8634	3.1680	2.4210	3.0531	2.1772	2.8403	2.9031	4.8154	4.6821
C3	1.0924	1.0939		2.2111	2.1963	1.5582	3.0522	3.3800	2.4837	2.2142	2.1864	1.5425	2.7649	2.4142	4.4662	4.1252
H4	2.3861	2.9682	2.2111		1.7507	1.0923	2.3584	2.8122	2.1925	4.1834	3.3471	3.1851	3.8609	3.3164	5.6345	4.7797
H5	2.8943	2.3269	2.1963	1.7507		1.0929	3.0198	2.3990	2.1910	4.0475	3.9232	3.2607	3.0545	3.0392	5.4250	4.7502
C6	2.2186	2.1922	1.5582	1.0923	1.0929		2.1863	2.2201	1.5497	3.4127	2.9433	2.4687	2.8256	2.4387	4.8307	4.0942
H7	3.6150	3.9437	3.0522	2.3584	3.0198	2.1863		1.7605	1.0953	3.8444	2.7106	2.7999	3.0455	2.1597	3.9863	2.8212
H8	4.2565	3.8634	3.3800	2.8122	2.3990	2.2201	1.7605		1.0919	4.2622	3.8111	3.3772	2.4390	2.1998	4.1833	3.1393
C9	3.3022	3.1680	2.4837	2.1925	2.1910	1.5497	1.0953	1.0919		3.3908	2.7576	2.4070	2.1622	1.5366	3.7686	2.7841
H10	2.7442	2.4210	2.2142	4.1834	4.0475	3.4127	3.8444	4.2622	3.3908		1.7632	1.0933	2.4744	2.2032	2.9330	3.2424
H11	2.4202	3.0531	2.1864	3.3471	3.9232	2.9433	2.7106	3.8111	2.7576	1.7632		1.0946	3.0532	2.1539	3.2472	2.9391
C12	2.1971	2.1772	1.5425	3.1851	3.2607	2.4687	2.7999	3.3772	2.4070	1.0933	1.0946		2.1665	1.5331	3.0417	2.8659
H13	3.8236	2.8403	2.7649	3.8609	3.0545	2.8256	3.0455	2.4390	2.1622	2.4744	3.0532	2.1665		1.0940	2.6229	2.4095
C14	3.3527	2.9031	2.4142	3.3164	3.0392	2.4387	2.1597	2.1998	1.5366	2.2032	2.1539	1.5331	1.0940		2.4107	1.8425
H15	5.2378	4.8154	4.4662	5.6345	5.4250	4.8307	3.9863	4.1833	3.7686	2.9330	3.2472	3.0417	2.6229	2.4107		1.3528
S16	4.9105	4.6821	4.1252	4.7797	4.7502	4.0942	2.8212	3.1393	2.7841	3.2424	2.9391	2.8659	2.4095	1.8425	1.3528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.594	H1	C3	C6	112.462
H1	C3	C12	111.856	H2	C3	C6	110.269
H2	C3	C12	110.184	C3	C6	H4	111.862
C3	C6	H5	110.650	C3	C6	C9	106.099
C3	C12	H10	113.185	C3	C12	H11	110.862
C3	C12	C14	103.432	H4	C6	H5	106.484
H4	C6	C9	110.986	H5	C6	C9	110.833
C6	C3	C12	105.527	C6	C9	H7	110.321
C6	C9	H8	113.240	C6	C9	C14	104.400
H7	C9	H8	107.200	H7	C9	C14	109.134
H8	C9	C14	112.523	C9	C14	C12	103.274
C9	C14	H13	109.406	C9	C14	S16	110.629
H10	C12	H11	107.387	H10	C12	C14	112.974
H11	C12	C14	108.968	C12	C14	H13	109.981
C12	C14	S16	115.902	H13	C14	S16	107.523
C14	S16	H15	96.756

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B3LYP/6-311G*

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	ESP
1	H	0.216	-0.007
2	H	0.209	-0.013
3	C	-0.417	0.087
4	H	0.214	0.032
5	H	0.212	0.045
6	C	-0.403	-0.159
7	H	0.222	0.067
8	H	0.224	0.005
9	C	-0.417	0.075
10	H	0.210	0.010
11	H	0.225	0.007
12	C	-0.382	-0.005
13	H	0.238	0.079
14	C	-0.389	-0.040
15	H	0.137	0.206
16	S	-0.099	-0.389

	x	y	z	Total
	-1.625	0.805	0.717	1.950
CHELPG
AIM
ESP	-1.636	0.772	0.782	1.971

	x	y	z
x	13.035	0.130	-0.105
y	0.130	10.143	0.290
z	-0.105	0.290	8.642

<r²>	232.796
(<r²>)^1/2	15.258

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)