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	hartrees
Energy at 0K	-592.516816
Energy at 298.15K	-592.528254
Nuclear repulsion energy	300.128383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3017	39.82
2	A	3069	3007	12.72
3	A	3062	3000	7.68
4	A	3050	2988	13.36
5	A	3017	2955	7.76
6	A	3014	2952	44.78
7	A	3001	2940	15.10
8	A	2992	2931	10.71
9	A	2988	2928	8.79
10	A	2445	2395	40.15
11	A	1495	1465	3.68
12	A	1477	1447	15.74
13	A	1472	1442	6.99
14	A	1463	1433	6.11
15	A	1329	1302	12.89
16	A	1322	1295	1.26
17	A	1306	1279	1.80
18	A	1299	1273	1.73
19	A	1279	1253	1.26
20	A	1255	1230	10.34
21	A	1237	1212	3.49
22	A	1208	1184	8.42
23	A	1181	1157	1.02
24	A	1151	1128	4.45
25	A	1132	1109	0.18
26	A	1077	1055	1.04
27	A	991	971	1.17
28	A	981	961	0.14
29	A	970	951	5.65
30	A	950	930	0.30
31	A	909	890	2.17
32	A	836	819	6.59
33	A	813	796	7.97
34	A	795	779	4.33
35	A	739	724	4.33
36	A	626	613	1.18
37	A	461	451	0.68
38	A	362	355	2.48
39	A	241	236	8.16
40	A	179	176	22.24
41	A	162	159	4.56
42	A	44	43	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-2.565	1.219	-0.755
H2	-2.274	1.146	0.992
C3	-1.908	0.780	0.015
H4	-2.491	-1.169	-0.863
H5	-2.382	-1.172	0.904
C6	-1.913	-0.770	-0.012
H7	-0.141	-1.361	-1.152
H8	-0.207	-2.115	0.462
C9	-0.436	-1.193	-0.097
H10	-0.189	2.160	0.266
H11	-0.192	1.238	-1.264
C12	-0.444	1.185	-0.186
H13	0.280	0.058	1.526
C14	0.319	0.022	0.421
H15	2.492	1.164	0.414
S16	2.122	-0.082	-0.086

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7724	1.1035	2.3915	2.9159	2.2216	3.5632	4.2617	3.2841	2.7524	2.4270	2.1972	3.8271	3.3375	5.1908	4.9108
H2	1.7724		1.1057	2.9744	2.3222	2.1933	3.9292	3.8979	3.1683	2.4295	3.0708	2.1773	2.8271	2.8839	4.8009	4.6904
C3	1.1035	1.1057		2.2152	2.1962	1.5500	3.0119	3.3877	2.4641	2.2191	2.1884	1.5331	2.7554	2.3878	4.4346	4.1229
H4	2.3915	2.9744	2.2152		1.7704	1.1037	2.3758	2.8050	2.1931	4.2019	3.3524	3.1925	3.8588	3.3111	5.6478	4.8028
H5	2.9159	2.3222	2.1962	1.7704		1.1048	3.0478	2.4119	2.1889	4.0396	3.9118	3.2407	2.9974	2.9925	5.4265	4.7389
C6	2.2216	2.1933	1.5500	1.1037	1.1048		2.1887	2.2234	1.5384	3.4109	2.9257	2.4519	2.8031	2.4074	4.8288	4.0938
H7	3.5632	3.9292	3.0119	2.3758	3.0478	2.1887		1.7830	1.1083	3.7969	2.6026	2.7406	3.0605	2.1448	3.9696	2.8099
H8	4.2617	3.8979	3.3877	2.8050	2.4119	2.2234	1.7830		1.1029	4.2803	3.7717	3.3721	2.4686	2.2013	4.2469	3.1402
C9	3.2841	3.1683	2.4641	2.1931	2.1889	1.5384	1.1083	1.1029		3.3819	2.7075	2.3799	2.1711	1.5214	3.7928	2.7890
H10	2.7524	2.4295	2.2191	4.2019	4.0396	3.4109	3.7969	4.2803	3.3819		1.7861	1.1044	2.4954	2.2037	2.8640	3.2395
H11	2.4270	3.0708	2.1884	3.3524	3.9118	2.9257	2.6026	3.7717	2.7075	1.7861		1.1077	3.0659	2.1402	3.1662	2.9134
C12	2.1972	2.1773	1.5331	3.1925	3.2407	2.4519	2.7406	3.3721	2.3799	1.1044	1.1077		2.1739	1.5181	2.9960	2.8634
H13	3.8271	2.8271	2.7554	3.8588	2.9974	2.8031	3.0605	2.4686	2.1711	2.4954	3.0659	2.1739		1.1065	2.7114	2.4523
C14	3.3375	2.8839	2.3878	3.3111	2.9925	2.4074	2.1448	2.2013	1.5214	2.2037	2.1402	1.5181	1.1065		2.4542	1.8758
H15	5.1908	4.8009	4.4346	5.6478	5.4265	4.8288	3.9696	4.2469	3.7928	2.8640	3.1662	2.9960	2.7114	2.4542		1.3920
S16	4.9108	4.6904	4.1229	4.8028	4.7389	4.0938	2.8099	3.1402	2.7890	3.2395	2.9134	2.8634	2.4523	1.8758	1.3920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.697	H1	C3	C6	112.605
H1	C3	C12	111.851	H2	C3	C6	110.230
H2	C3	C12	110.146	C3	C6	H4	112.087
C3	C6	H5	110.514	C3	C6	C9	105.852
C3	C12	H10	113.570	C3	C12	H11	110.906
C3	C12	C14	102.995	H4	C6	H5	106.574
H4	C6	C9	111.144	H5	C6	C9	110.742
C6	C3	C12	105.359	C6	C9	H7	110.518
C6	C9	H8	113.634	C6	C9	C14	103.769
H7	C9	H8	107.482	H7	C9	C14	108.273
H8	C9	C14	113.070	C9	C14	C12	103.072
C9	C14	H13	110.424	C9	C14	S16	109.932
H10	C12	H11	107.687	H10	C12	C14	113.401
H11	C12	C14	108.173	C12	C14	H13	110.873
C12	C14	S16	114.660	H13	C14	S16	107.829
C14	S16	H15	96.233

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	0.168
2	H	0.165
3	C	-0.321
4	H	0.168
5	H	0.167
6	C	-0.320
7	H	0.182
8	H	0.175
9	C	-0.300
10	H	0.160
11	H	0.182
12	C	-0.291
13	H	0.200
14	C	-0.413
15	H	0.071
16	S	0.007

	x	y	z	Total
	-1.814	1.055	0.780	2.239
CHELPG
AIM
ESP

	x	y	z
x	12.016	0.307	-0.106
y	0.307	9.484	0.312
z	-0.106	0.312	8.171

<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)