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	hartrees
Energy at 0K	-594.705937
Energy at 298.15K
HF Energy	-594.705937
Nuclear repulsion energy	300.044451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3019	81.34
2	A	3051	3007	24.48
3	A	3046	3002	7.68
4	A	3032	2988	26.18
5	A	3010	2967	47.79
6	A	3003	2959	40.70
7	A	2996	2953	21.90
8	A	2992	2949	20.30
9	A	2987	2944	8.38
10	A	2617	2580	12.28
11	A	1494	1473	0.97
12	A	1474	1452	4.96
13	A	1470	1448	3.03
14	A	1462	1440	0.55
15	A	1328	1309	4.44
16	A	1322	1303	1.23
17	A	1306	1287	0.72
18	A	1300	1282	1.36
19	A	1274	1256	0.22
20	A	1255	1237	13.58
21	A	1238	1220	2.02
22	A	1204	1187	6.82
23	A	1179	1162	0.67
24	A	1149	1133	4.22
25	A	1085	1069	0.19
26	A	1024	1009	1.87
27	A	975	960	0.38
28	A	960	946	0.39
29	A	937	924	1.98
30	A	910	897	1.48
31	A	869	856	2.34
32	A	847	835	3.93
33	A	805	793	3.82
34	A	795	784	3.43
35	A	731	721	2.22
36	A	618	609	0.42
37	A	454	448	0.31
38	A	357	352	1.45
39	A	243	239	2.67
40	A	185	182	16.91
41	A	157	155	0.40
42	A	9i	9i	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-2.577	1.221	-0.730
H2	-2.266	1.137	1.001
C3	-1.915	0.783	0.025
H4	-2.482	-1.161	-0.869
H5	-2.391	-1.181	0.887
C6	-1.918	-0.776	-0.014
H7	-0.146	-1.403	-1.134
H8	-0.210	-2.105	0.488
C9	-0.431	-1.205	-0.093
H10	-0.192	2.157	0.269
H11	-0.211	1.267	-1.261
C12	-0.444	1.196	-0.191
H13	0.300	0.066	1.502
C14	0.341	0.025	0.407
H15	2.491	1.110	0.446
S16	2.119	-0.078	-0.087

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7605	1.0946	2.3882	2.9016	2.2214	3.5991	4.2602	3.3004	2.7499	2.4245	2.1992	3.8199	3.3514	5.2030	4.9138
H2	1.7605		1.0961	2.9712	2.3248	2.1937	3.9375	3.8737	3.1698	2.4244	3.0585	2.1779	2.8258	2.8956	4.7889	4.6782
C3	1.0946	1.0961		2.2142	2.1978	1.5601	3.0417	3.3865	2.4838	2.2176	2.1885	1.5429	2.7579	2.4104	4.4380	4.1264
H4	2.3882	2.9712	2.2142		1.7587	1.0945	2.3635	2.8104	2.1936	4.1901	3.3475	3.1894	3.8563	3.3174	5.6231	4.7911
H5	2.9016	2.3248	2.1978	1.7587		1.0951	3.0289	2.4027	2.1914	4.0455	3.9189	3.2569	3.0296	3.0248	5.4109	4.7440
C6	2.2214	2.1937	1.5601	1.0945	1.0951		2.1881	2.2222	1.5497	3.4158	2.9397	2.4689	2.8159	2.4335	4.8175	4.0976
H7	3.5991	3.9375	3.0417	2.3635	3.0289	2.1881		1.7687	1.0976	3.8273	2.6732	2.7810	3.0503	2.1563	3.9703	2.8251
H8	4.2602	3.8737	3.3865	2.8104	2.4027	2.2222	1.7687		1.0941	4.2684	3.7983	3.3790	2.4497	2.2017	4.1988	3.1402
C9	3.3004	3.1698	2.4838	2.1936	2.1914	1.5497	1.0976	1.0941		3.3903	2.7424	2.4034	2.1662	1.5355	3.7664	2.7878
H10	2.7499	2.4244	2.2176	4.1901	4.0455	3.4158	3.8273	4.2684	3.3903		1.7710	1.0953	2.4773	2.2023	2.8853	3.2348
H11	2.4245	3.0585	2.1885	3.3475	3.9189	2.9397	2.6732	3.7983	2.7424	1.7710		1.0969	3.0556	2.1511	3.1998	2.9351
C12	2.1992	2.1779	1.5429	3.1894	3.2569	2.4689	2.7810	3.3790	2.4034	1.0953	1.0969		2.1680	1.5318	3.0047	2.8644
H13	3.8199	2.8258	2.7579	3.8563	3.0296	2.8159	3.0503	2.4497	2.1662	2.4773	3.0556	2.1680		1.0967	2.6462	2.4189
C14	3.3514	2.8956	2.4104	3.3174	3.0248	2.4335	2.1563	2.2017	1.5355	2.2023	2.1511	1.5318	1.0967		2.4085	1.8481
H15	5.2030	4.7889	4.4380	5.6231	5.4109	4.8175	3.9703	4.1988	3.7664	2.8853	3.1998	3.0047	2.6462	2.4085		1.3541
S16	4.9138	4.6782	4.1264	4.7911	4.7440	4.0976	2.8251	3.1402	2.7878	3.2348	2.9351	2.8644	2.4189	1.8481	1.3541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.960	H1	C3	C6	112.416
H1	C3	C12	111.863	H2	C3	C6	110.125
H2	C3	C12	110.080	C3	C6	H4	111.844
C3	C6	H5	110.508	C3	C6	C9	106.012
C3	C12	H10	113.310	C3	C12	H11	110.864
C3	C12	C14	103.248	H4	C6	H5	106.866
H4	C6	C9	110.942	H5	C6	C9	110.730
C6	C3	C12	105.432	C6	C9	H7	110.325
C6	C9	H8	113.269	C6	C9	C14	104.141
H7	C9	H8	107.606	H7	C9	C14	108.816
H8	C9	C14	112.623	C9	C14	C12	103.175
C9	C14	H13	109.638	C9	C14	S16	110.615
H10	C12	H11	107.773	H10	C12	C14	112.871
H11	C12	C14	108.701	C12	C14	H13	110.040
C12	C14	S16	115.558	H13	C14	S16	107.706
C14	S16	H15	96.329

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B97D3/TZVP

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	0.114
2	H	0.109
3	C	-0.221
4	H	0.111
5	H	0.113
6	C	-0.214
7	H	0.129
8	H	0.125
9	C	-0.260
10	H	0.116
11	H	0.122
12	C	-0.205
13	H	0.149
14	C	-0.148
15	H	0.081
16	S	-0.122

	x	y	z	Total
	-1.534	0.742	0.628	1.816
CHELPG
AIM
ESP

	x	y	z
x	13.845	0.185	-0.150
y	0.185	10.837	0.230
z	-0.150	0.230	9.252

<r²>	232.374
(<r²>)^1/2	15.244

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)