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	hartrees
Energy at 0K	-594.323287
Energy at 298.15K	-594.334876
HF Energy	-594.067272
Nuclear repulsion energy	300.900015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	2998	70.26
2	A	3146	2987	17.08
3	A	3141	2981	5.25
4	A	3129	2970	19.65
5	A	3105	2947	37.56
6	A	3096	2939	31.38
7	A	3091	2934	27.85
8	A	3088	2931	7.83
9	A	3083	2926	9.60
10	A	2725	2587	23.30
11	A	1570	1490	0.35
12	A	1547	1469	4.55
13	A	1544	1466	2.10
14	A	1534	1456	0.41
15	A	1395	1324	5.04
16	A	1384	1313	0.64
17	A	1368	1299	0.31
18	A	1360	1291	2.16
19	A	1326	1259	0.79
20	A	1314	1247	18.40
21	A	1288	1223	1.54
22	A	1261	1197	6.45
23	A	1229	1167	0.71
24	A	1202	1141	4.91
25	A	1138	1080	0.75
26	A	1076	1021	1.24
27	A	1011	960	0.35
28	A	1000	949	0.78
29	A	979	929	1.35
30	A	953	904	1.42
31	A	908	862	1.55
32	A	890	845	4.71
33	A	838	796	4.51
34	A	831	789	2.51
35	A	760	722	1.90
36	A	632	600	0.53
37	A	469	446	0.37
38	A	373	354	1.38
39	A	252	240	4.31
40	A	202	191	19.52
41	A	167	159	0.78
42	A	43	40	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	-2.393	0.997	-0.891
H2	-2.281	1.252	0.876
C3	-1.829	0.768	0.006
H4	-2.586	-1.294	-0.310
H5	-1.783	-0.995	1.262
C6	-1.774	-0.768	0.190
H7	-0.333	-1.008	-1.405
H8	-0.086	-2.141	-0.035
C9	-0.386	-1.133	-0.325
H10	-0.059	2.139	0.228
H11	-0.161	1.192	-1.278
C12	-0.344	1.175	-0.201
H13	0.292	-0.089	1.425
C14	0.432	-0.025	0.348
H15	2.350	0.804	0.492
S16	1.903	-0.060	-0.029

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7894	1.0840	2.3714	2.9956	2.1596	2.9203	3.9868	2.9801	2.8286	2.2733	2.1689	3.7083	3.2490	4.9443	4.5069
H2	1.7894		1.0938	2.8258	2.3337	2.1925	3.7564	4.1421	3.2742	2.4778	3.0231	2.2172	2.9527	3.0442	4.6685	4.4772
C3	1.0840	1.0938		2.2194	2.1651	1.5475	2.7175	3.3907	2.4090	2.2492	2.1472	1.5532	2.6919	2.4197	4.2074	3.8227
H4	2.3714	2.8258	2.2194		1.7901	1.0891	2.5220	2.6535	2.2063	4.2963	3.6053	3.3369	3.5707	3.3390	5.4235	4.6643
H5	2.9956	2.3337	2.1651	1.7901		1.0957	3.0362	2.4237	2.1190	3.7230	3.7238	2.9866	2.2710	2.5848	4.5735	4.0165
C6	2.1596	2.1925	1.5475	1.0891	1.0957		2.1639	2.1876	1.5254	3.3748	2.9323	2.4438	2.5016	2.3329	4.4243	3.7515
H7	2.9203	3.7564	2.7175	2.5220	3.0362	2.1639		1.7945	1.0886	3.5559	2.2101	2.4933	3.0408	2.1501	3.7523	2.7910
H8	3.9868	4.1421	3.3907	2.6535	2.4237	2.1876	1.7945		1.0909	4.2874	3.5574	3.3297	2.5469	2.2111	3.8581	2.8788
C9	2.9801	3.2742	2.4090	2.2063	2.1190	1.5254	1.0886	1.0909		3.3336	2.5221	2.3112	2.1477	1.5319	3.4502	2.5451
H10	2.8286	2.4778	2.2492	4.2963	3.7230	3.3748	3.5559	4.2874	3.3336		1.7824	1.0926	2.5527	2.2222	2.7673	2.9582
H11	2.2733	3.0231	2.1472	3.6053	3.7238	2.9323	2.2101	3.5574	2.5221	1.7824		1.0931	3.0253	2.1160	3.0970	2.7178
C12	2.1689	2.2172	1.5532	3.3369	2.9866	2.4438	2.4933	3.3297	2.3112	1.0926	1.0931		2.1552	1.5310	2.8068	2.5699
H13	3.7083	2.9527	2.6919	3.5707	2.2710	2.5016	3.0408	2.5469	2.1477	2.5527	3.0253	2.1552		1.0878	2.4295	2.1704
C14	3.2490	3.0442	2.4197	3.3390	2.5848	2.3329	2.1501	2.2111	1.5319	2.2222	2.1160	1.5310	1.0878		2.0953	1.5196
H15	4.9443	4.6685	4.2074	5.4235	4.5735	4.4243	3.7523	3.8581	3.4502	2.7673	3.0970	2.8068	2.4295	2.0953		1.1035
S16	4.5069	4.4772	3.8227	4.6643	4.0165	3.7515	2.7910	2.8788	2.5451	2.9582	2.7178	2.5699	2.1704	1.5196	1.1035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	110.505	H1	C3	C6	109.035
H1	C3	C12	109.372	H2	C3	C6	111.046
H2	C3	C12	112.628	C3	C6	H4	113.513
C3	C6	H5	108.791	C3	C6	C9	103.245
C3	C12	H10	115.343	C3	C12	H11	107.180
C3	C12	C14	103.361	H4	C6	H5	110.041
H4	C6	C9	114.061	H5	C6	C9	106.745
C6	C3	C12	104.026	C6	C9	H7	110.635
C6	C9	H8	112.413	C6	C9	C14	99.468
H7	C9	H8	110.841	H7	C9	C14	109.097
H8	C9	C14	113.866	C9	C14	C12	97.979
C9	C14	H13	108.953	C9	C14	S16	113.033
H10	C12	H11	109.266	H10	C12	C14	114.751
H11	C12	C14	106.284	C12	C14	H13	109.609
C12	C14	S16	114.798	H13	C14	S16	111.618
C14	S16	H15	104.923

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B2PLYP/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	0.157
2	H	0.152
3	C	-0.301
4	H	0.157
5	H	0.155
6	C	-0.299
7	H	0.165
8	H	0.166
9	C	-0.300
10	H	0.151
11	H	0.166
12	C	-0.282
13	H	0.178
14	C	-0.279
15	H	0.087
16	S	-0.073

	x	y	z
x	11.645	0.210	-0.069
y	0.210	9.212	0.215
z	-0.069	0.215	8.079

<r²>	231.082
(<r²>)^1/2	15.201

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)