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	hartrees
Energy at 0K	-594.764129
Energy at 298.15K	-594.775719
Nuclear repulsion energy	302.025751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	2996	79.30
2	A	3127	2984	22.32
3	A	3121	2978	8.46
4	A	3107	2965	24.52
5	A	3086	2945	41.98
6	A	3077	2937	36.55
7	A	3070	2930	27.81
8	A	3067	2927	11.01
9	A	3061	2922	10.74
10	A	2663	2541	13.58
11	A	1539	1469	1.43
12	A	1515	1446	7.70
13	A	1511	1442	5.39
14	A	1501	1432	1.22
15	A	1373	1310	8.46
16	A	1362	1300	0.79
17	A	1350	1288	0.95
18	A	1344	1283	1.50
19	A	1311	1251	0.38
20	A	1297	1238	17.28
21	A	1276	1218	2.22
22	A	1249	1192	5.75
23	A	1216	1161	0.65
24	A	1190	1136	5.92
25	A	1136	1084	0.49
26	A	1075	1026	1.16
27	A	1005	960	0.50
28	A	992	947	0.27
29	A	976	932	3.11
30	A	950	907	0.70
31	A	911	870	2.13
32	A	884	844	5.39
33	A	835	797	5.97
34	A	822	785	1.76
35	A	753	719	1.88
36	A	630	601	0.61
37	A	465	444	0.52
38	A	371	354	1.08
39	A	249	237	3.83
40	A	205	195	20.75
41	A	166	158	0.59
42	A	44	42	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-2.571	1.214	-0.715
H2	-2.248	1.128	1.004
C3	-1.903	0.775	0.029
H4	-2.467	-1.159	-0.863
H5	-2.375	-1.183	0.883
C6	-1.902	-0.774	-0.012
H7	-0.140	-1.398	-1.130
H8	-0.198	-2.094	0.485
C9	-0.423	-1.196	-0.092
H10	-0.194	2.154	0.253
H11	-0.217	1.257	-1.264
C12	-0.444	1.190	-0.196
H13	0.301	0.070	1.493
C14	0.345	0.029	0.401
H15	2.492	1.082	0.481
S16	2.099	-0.076	-0.088

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7510	1.0915	2.3795	2.8869	2.2110	3.5917	4.2440	3.2871	2.7329	2.4176	2.1895	3.7986	3.3389	5.2039	4.8851
H2	1.7510		1.0931	2.9607	2.3177	2.1837	3.9217	3.8543	3.1516	2.4155	3.0475	2.1678	2.8028	2.8800	4.7693	4.6411
C3	1.0915	1.0931		2.2034	2.1878	1.5492	3.0287	3.3687	2.4676	2.2070	2.1786	1.5334	2.7382	2.3973	4.4289	4.0931
H4	2.3795	2.9607	2.2034		1.7488	1.0914	2.3538	2.8001	2.1841	4.1696	3.3254	3.1709	3.8369	3.3039	5.6053	4.7559
H5	2.8869	2.3177	2.1878	1.7488		1.0920	3.0157	2.3938	2.1818	4.0360	3.9014	3.2442	3.0171	3.0169	5.3838	4.7102
C6	2.2110	2.1837	1.5492	1.0914	1.0920		2.1784	2.2130	1.5403	3.3998	2.9207	2.4528	2.7985	2.4221	4.7958	4.0625
H7	3.5917	3.9217	3.0287	2.3538	3.0157	2.1784		1.7598	1.0948	3.8122	2.6593	2.7681	3.0383	2.1488	3.9593	2.8014
H8	4.2440	3.8543	3.3687	2.8001	2.3938	2.2130	1.7598		1.0911	4.2544	3.7800	3.3628	2.4386	2.1934	4.1622	3.1103
C9	3.2871	3.1516	2.4676	2.1841	2.1818	1.5403	1.0948	1.0911		3.3757	2.7263	2.3883	2.1541	1.5283	3.7443	2.7599
H10	2.7329	2.4155	2.2070	4.1696	4.0360	3.3998	3.8122	4.2544	3.3757		1.7627	1.0924	2.4755	2.1969	2.9014	3.2172
H11	2.4176	3.0475	2.1786	3.3254	3.9014	2.9207	2.6593	3.7800	2.7263	1.7627		1.0941	3.0463	2.1434	3.2270	2.9196
C12	2.1895	2.1678	1.5334	3.1709	3.2442	2.4528	2.7681	3.3628	2.3883	1.0924	1.0941		2.1593	1.5248	3.0149	2.8427
H13	3.7986	2.8028	2.7382	3.8369	3.0171	2.7985	3.0383	2.4386	2.1541	2.4755	3.0463	2.1593		1.0940	2.6178	2.3989
C14	3.3389	2.8800	2.3973	3.3039	3.0169	2.4221	2.1488	2.1934	1.5283	2.1969	2.1434	1.5248	1.0940		2.3928	1.8240
H15	5.2039	4.7693	4.4289	5.6053	5.3838	4.7958	3.9593	4.1622	3.7443	2.9014	3.2270	3.0149	2.6178	2.3928		1.3491
S16	4.8851	4.6411	4.0931	4.7559	4.7102	4.0625	2.8014	3.1103	2.7599	3.2172	2.9196	2.8427	2.3989	1.8240	1.3491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.554	H1	C3	C6	112.556
H1	C3	C12	111.945	H2	C3	C6	110.279
H2	C3	C12	110.117	C3	C6	H4	111.944
C3	C6	H5	110.668	C3	C6	C9	106.016
C3	C12	H10	113.314	C3	C12	H11	110.920
C3	C12	C14	103.237	H4	C6	H5	106.438
H4	C6	C9	111.035	H5	C6	C9	110.815
C6	C3	C12	105.441	C6	C9	H7	110.378
C6	C9	H8	113.396	C6	C9	C14	104.243
H7	C9	H8	107.233	H7	C9	C14	108.889
H8	C9	C14	112.660	C9	C14	C12	102.939
C9	C14	H13	109.349	C9	C14	S16	110.522
H10	C12	H11	107.449	H10	C12	C14	113.122
H11	C12	C14	108.749	C12	C14	H13	109.997
C12	C14	S16	115.895	H13	C14	S16	107.972
C14	S16	H15	96.751

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: mPW1PW91/6-311G*

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
1	H	0.232
2	H	0.227
3	C	-0.451
4	H	0.231
5	H	0.229
6	C	-0.432
7	H	0.242
8	H	0.241
9	C	-0.450
10	H	0.227
11	H	0.245
12	C	-0.414
13	H	0.259
14	C	-0.437
15	H	0.153
16	S	-0.102

	x	y	z	Total
	-1.617	0.843	0.713	1.958
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>	229.544
(<r²>)^1/2	15.151

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)