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	hartrees
Energy at 0K	-592.597489
Energy at 298.15K	-592.608915
Nuclear repulsion energy	303.235144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3070	3012	35.55
2	A	3060	3003	8.75
3	A	3052	2995	5.33
4	A	3045	2988	17.04
5	A	3014	2958	32.79
6	A	3001	2945	15.80
7	A	2995	2939	21.67
8	A	2985	2929	12.53
9	A	2977	2922	0.94
10	A	2616	2567	18.01
11	A	1478	1450	1.89
12	A	1453	1426	10.59
13	A	1450	1423	5.38
14	A	1438	1412	2.02
15	A	1319	1294	7.86
16	A	1309	1285	0.93
17	A	1295	1270	1.35
18	A	1291	1266	2.41
19	A	1254	1230	0.60
20	A	1238	1215	11.61
21	A	1221	1198	2.98
22	A	1202	1180	6.89
23	A	1167	1145	0.32
24	A	1141	1120	5.11
25	A	1119	1098	0.89
26	A	1064	1044	0.40
27	A	984	965	0.84
28	A	971	953	1.36
29	A	949	932	2.96
30	A	936	918	0.19
31	A	906	889	1.25
32	A	854	838	5.50
33	A	821	806	6.38
34	A	804	789	0.25
35	A	733	719	2.18
36	A	607	595	1.05
37	A	458	449	0.86
38	A	369	362	1.18
39	A	250	245	9.66
40	A	199	196	15.11
41	A	169	165	1.57
42	A	40	39	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-2.576	1.224	-0.697
H2	-2.215	1.125	1.031
C3	-1.888	0.772	0.037
H4	-2.471	-1.162	-0.859
H5	-2.355	-1.185	0.903
C6	-1.890	-0.770	-0.008
H7	-0.132	-1.350	-1.163
H8	-0.177	-2.107	0.447
C9	-0.418	-1.184	-0.106
H10	-0.173	2.162	0.215
H11	-0.212	1.207	-1.291
C12	-0.439	1.177	-0.208
H13	0.271	0.072	1.507
C14	0.340	0.030	0.403
H15	2.454	1.138	0.409
S16	2.085	-0.080	-0.076

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7683	1.1029	2.3936	2.8999	2.2184	3.5804	4.2618	3.2872	2.7356	2.4378	2.1930	3.7802	3.3372	5.1511	4.8793
H2	1.7683		1.1048	2.9782	2.3180	2.1855	3.9092	3.8657	3.1391	2.4308	3.0679	2.1663	2.7412	2.8498	4.7102	4.6003
C3	1.1029	1.1048		2.2096	2.1904	1.5424	3.0046	3.3745	2.4509	2.2141	2.1821	1.5243	2.7040	2.3763	4.3732	4.0643
H4	2.3936	2.9782	2.2096		1.7655	1.1029	2.3661	2.8038	2.1865	4.1805	3.3017	3.1656	3.8256	3.3030	5.5811	4.7470
H5	2.8999	2.3180	2.1904	1.7655		1.1036	3.0393	2.4090	2.1838	4.0540	3.8896	3.2379	2.9734	2.9982	5.3638	4.6789
C6	2.2184	2.1855	1.5424	1.1029	1.1036		2.1819	2.2201	1.5317	3.4041	2.8931	2.4358	2.7693	2.4035	4.7622	4.0341
H7	3.5804	3.9092	3.0046	2.3661	3.0393	2.1819		1.7796	1.1078	3.7727	2.5621	2.7188	3.0515	2.1394	3.9175	2.7762
H8	4.2618	3.8657	3.3745	2.8038	2.4090	2.2201	1.7796		1.1028	4.2756	3.7431	3.3592	2.4643	2.1994	4.1781	3.0824
C9	3.2872	3.1391	2.4509	2.1865	2.1838	1.5317	1.1078	1.1028		3.3701	2.6772	2.3633	2.1569	1.5187	3.7291	2.7358
H10	2.7356	2.4308	2.2141	4.1805	4.0540	3.4041	3.7727	4.2756	3.3701		1.7832	1.1042	2.4973	2.2008	2.8266	3.1948
H11	2.4378	3.0679	2.1821	3.3017	3.8896	2.8931	2.5621	3.7431	2.6772	1.7832		1.1071	3.0583	2.1352	3.1627	2.8995
C12	2.1930	2.1663	1.5243	3.1656	3.2379	2.4358	2.7188	3.3592	2.3633	1.1042	1.1071		2.1602	1.5147	2.9582	2.8220
H13	3.7802	2.7412	2.7040	3.8256	2.9734	2.7693	3.0515	2.4643	2.1569	2.4973	3.0583	2.1602		1.1076	2.6665	2.4123
C14	3.3372	2.8498	2.3763	3.3030	2.9982	2.4035	2.1394	2.1994	1.5187	2.2008	2.1352	1.5147	1.1076		2.3871	1.8126
H15	5.1511	4.7102	4.3732	5.5811	5.3638	4.7622	3.9175	4.1781	3.7291	2.8266	3.1627	2.9582	2.6665	2.3871		1.3616
S16	4.8793	4.6003	4.0643	4.7470	4.6789	4.0341	2.7762	3.0824	2.7358	3.1948	2.8995	2.8220	2.4123	1.8126	1.3616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.447	H1	C3	C6	112.936
H1	C3	C12	112.188	H2	C3	C6	110.194
H2	C3	C12	109.944	C3	C6	H4	112.226
C3	C6	H5	110.651	C3	C6	C9	105.743
C3	C12	H10	113.820	C3	C12	H11	111.058
C3	C12	C14	102.876	H4	C6	H5	106.287
H4	C6	C9	111.141	H5	C6	C9	110.879
C6	C3	C12	105.174	C6	C9	H7	110.484
C6	C9	H8	113.861	C6	C9	C14	103.987
H7	C9	H8	107.229	H7	C9	C14	108.064
H8	C9	C14	113.111	C9	C14	C12	102.353
C9	C14	H13	109.432	C9	C14	S16	110.109
H10	C12	H11	107.495	H10	C12	C14	113.430
H11	C12	C14	108.051	C12	C14	H13	109.961
C12	C14	S16	115.731	H13	C14	S16	109.000
C14	S16	H15	96.500

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: LSDA/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	0.173
2	H	0.169
3	C	-0.334
4	H	0.174
5	H	0.172
6	C	-0.332
7	H	0.182
8	H	0.181
9	C	-0.333
10	H	0.165
11	H	0.181
12	C	-0.315
13	H	0.194
14	C	-0.288
15	H	0.115
16	S	-0.102

	x	y	z	Total
	-1.600	0.881	0.659	1.941
CHELPG
AIM
ESP

	x	y	z
x	12.033	0.213	-0.066
y	0.213	9.577	0.205
z	-0.066	0.205	8.353

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)