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	hartrees
Energy at 0K	-591.562860
Energy at 298.15K	-591.574174
Nuclear repulsion energy	294.436165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3048	62.11
2	A	3051	3034	17.25
3	A	3047	3030	3.75
4	A	3028	3011	15.22
5	A	3022	3006	4.93
6	A	3008	2991	34.65
7	A	2998	2982	22.97
8	A	2994	2977	14.77
9	A	2992	2976	15.10
10	A	2364	2351	44.46
11	A	1533	1525	0.79
12	A	1516	1508	6.74
13	A	1512	1503	3.04
14	A	1505	1497	1.75
15	A	1340	1332	3.82
16	A	1334	1327	3.27
17	A	1322	1315	0.20
18	A	1314	1307	0.71
19	A	1297	1290	0.43
20	A	1263	1256	14.53
21	A	1256	1249	2.61
22	A	1206	1200	11.12
23	A	1189	1183	1.50
24	A	1156	1150	7.03
25	A	1056	1051	0.24
26	A	1008	1002	3.64
27	A	987	982	1.53
28	A	945	940	0.33
29	A	912	907	0.94
30	A	890	885	2.99
31	A	845	841	2.96
32	A	821	816	3.96
33	A	788	784	2.40
34	A	780	776	8.22
35	A	715	711	6.48
36	A	619	616	0.83
37	A	448	445	0.18
38	A	333	331	3.31
39	A	233	231	2.87
40	A	194	193	24.64
41	A	153	152	0.87
42	A	43	43	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-2.597	1.234	-0.771
H2	-2.317	1.151	0.990
C3	-1.955	0.799	0.010
H4	-2.501	-1.166	-0.910
H5	-2.450	-1.190	0.871
C6	-1.961	-0.788	-0.029
H7	-0.141	-1.421	-1.118
H8	-0.241	-2.122	0.528
C9	-0.445	-1.225	-0.075
H10	-0.213	2.178	0.293
H11	-0.203	1.271	-1.255
C12	-0.452	1.214	-0.183
H13	0.303	0.068	1.542
C14	0.321	0.025	0.442
H15	2.570	1.100	0.514
S16	2.171	-0.078	-0.105

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7846	1.1006	2.4059	2.9313	2.2455	3.6333	4.3009	3.3409	2.7766	2.4427	2.2240	3.8879	3.3837	5.3262	4.9904
H2	1.7846		1.1020	3.0025	2.3480	2.2195	3.9740	3.9034	3.2073	2.4432	3.0857	2.2037	2.8881	2.9202	4.9104	4.7807
C3	1.1006	1.1020		2.2382	2.2237	1.5880	3.0810	3.4263	2.5271	2.2397	2.2117	1.5707	2.8243	2.4426	4.5627	4.2201
H4	2.4059	3.0025	2.2382		1.7826	1.1005	2.3828	2.8444	2.2197	4.2272	3.3675	3.2239	3.9237	3.3486	5.7341	4.8645
H5	2.9313	2.3480	2.2237	1.7826		1.1010	3.0565	2.4225	2.2177	4.0850	3.9533	3.2991	3.1000	3.0563	5.5294	4.8526
C6	2.2455	2.2195	1.5880	1.1005	1.1010		2.2128	2.2467	1.5781	3.4582	2.9720	2.5118	2.8850	2.4679	4.9384	4.1933
H7	3.6333	3.9740	3.0810	2.3828	3.0565	2.2128		1.7913	1.1032	3.8664	2.6965	2.8135	3.0797	2.1767	4.0457	2.8593
H8	4.3009	3.9034	3.4263	2.8444	2.4225	2.2467	1.7913		1.0997	4.3065	3.8331	3.4175	2.4732	2.2206	4.2754	3.2240
C9	3.3409	3.2073	2.5271	2.2197	2.2177	1.5781	1.1032	1.0997		3.4314	2.7719	2.4421	2.2014	1.5552	3.8530	2.8571
H10	2.7766	2.4432	2.2397	4.2272	4.0850	3.4582	3.8664	4.3065	3.4314		1.7938	1.1012	2.5058	2.2235	2.9925	3.3065
H11	2.4427	3.0857	2.2117	3.3675	3.9533	2.9720	2.6965	3.8331	2.7719	1.7938		1.1021	3.0863	2.1701	3.2940	2.9636
C12	2.2240	2.2037	1.5707	3.2239	3.2991	2.5118	2.8135	3.4175	2.4421	1.1012	1.1021		2.2042	1.5505	3.1038	2.9259
H13	3.8879	2.8881	2.8243	3.9237	3.1000	2.8850	3.0797	2.4732	2.2014	2.5058	3.0863	2.2042		1.1001	2.6947	2.4947
C14	3.3837	2.9202	2.4426	3.3486	3.0563	2.4679	2.1767	2.2206	1.5552	2.2235	2.1701	1.5505	1.1001		2.4936	1.9322
H15	5.3262	4.9104	4.5627	5.7341	5.5294	4.9384	4.0457	4.2754	3.8530	2.9925	3.2940	3.1038	2.6947	2.4936		1.3893
S16	4.9904	4.7807	4.2201	4.8645	4.8526	4.1933	2.8593	3.2240	2.8571	3.3065	2.9636	2.9259	2.4947	1.9322	1.3893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	108.241	H1	C3	C6	111.998
H1	C3	C12	111.519	H2	C3	C6	109.880
H2	C3	C12	109.840	C3	C6	H4	111.423
C3	C6	H5	110.253	C3	C6	C9	105.911
C3	C12	H10	112.729	C3	C12	H11	110.456
C3	C12	C14	102.999	H4	C6	H5	108.134
H4	C6	C9	110.660	H5	C6	C9	110.474
C6	C3	C12	105.344	C6	C9	H7	109.974
C6	C9	H8	112.852	C6	C9	C14	103.927
H7	C9	H8	108.819	H7	C9	C14	108.742
H8	C9	C14	112.394	C9	C14	C12	103.690
C9	C14	H13	110.839	C9	C14	S16	109.546
H10	C12	H11	109.005	H10	C12	C14	112.875
H11	C12	C14	108.614	C12	C14	H13	111.390
C12	C14	S16	113.858	H13	C14	S16	107.520
C14	S16	H15	95.930

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: BLYP/3-21G

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	0.181
2	H	0.180
3	C	-0.348
4	H	0.183
5	H	0.181
6	C	-0.346
7	H	0.197
8	H	0.188
9	C	-0.332
10	H	0.174
11	H	0.198
12	C	-0.328
13	H	0.213
14	C	-0.409
15	H	0.064
16	S	0.004

	x	y	z	Total
	-1.796	0.892	0.808	2.162
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	240.741
(<r²>)^1/2	15.516

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)