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	hartrees
Energy at 0K	-593.681448
Energy at 298.15K	-593.693066
HF Energy	-592.704870
Nuclear repulsion energy	302.571511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3021	33.56
2	A	3184	3007	6.93
3	A	3179	3003	2.18
4	A	3170	2994	12.06
5	A	3134	2960	27.86
6	A	3123	2949	18.92
7	A	3120	2947	17.32
8	A	3112	2939	9.83
9	A	3109	2936	2.88
10	A	2777	2623	1.52
11	A	1541	1456	0.45
12	A	1518	1434	5.61
13	A	1516	1431	1.95
14	A	1505	1421	0.56
15	A	1366	1290	4.10
16	A	1357	1282	0.67
17	A	1346	1271	0.60
18	A	1339	1264	1.36
19	A	1307	1235	0.32
20	A	1289	1218	15.29
21	A	1271	1200	1.89
22	A	1242	1173	6.04
23	A	1212	1145	0.50
24	A	1182	1116	4.10
25	A	1140	1076	0.56
26	A	1081	1021	0.82
27	A	1005	949	0.53
28	A	991	936	0.05
29	A	979	925	2.79
30	A	960	907	0.08
31	A	917	867	1.17
32	A	886	837	4.94
33	A	844	797	4.35
34	A	827	781	0.67
35	A	756	714	1.33
36	A	619	585	0.57
37	A	466	441	0.41
38	A	377	356	0.87
39	A	253	239	5.38
40	A	212	200	16.29
41	A	173	163	0.73
42	A	35	34	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	-2.586	1.221	-0.675
H2	-2.203	1.124	1.035
C3	-1.897	0.778	0.046
H4	-2.480	-1.154	-0.844
H5	-2.350	-1.185	0.903
C6	-1.901	-0.774	-0.002
H7	-0.147	-1.358	-1.161
H8	-0.184	-2.104	0.438
C9	-0.419	-1.193	-0.114
H10	-0.177	2.157	0.199
H11	-0.230	1.210	-1.292
C12	-0.440	1.184	-0.219
H13	0.275	0.073	1.490
C14	0.344	0.030	0.399
H15	2.468	1.101	0.436
S16	2.093	-0.077	-0.074

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7549	1.0905	2.3839	2.8867	2.2142	3.5828	4.2501	3.2919	2.7283	2.4355	2.1941	3.7662	3.3401	5.1760	4.8923
H2	1.7549		1.0920	2.9667	2.3173	2.1845	3.9004	3.8543	3.1423	2.4235	3.0529	2.1653	2.7298	2.8449	4.7100	4.5967
C3	1.0905	1.0920		2.2061	2.1892	1.5531	3.0138	3.3758	2.4691	2.2104	2.1812	1.5362	2.7017	2.3895	4.3949	4.0824
H4	2.3839	2.9667	2.2061		1.7525	1.0905	2.3637	2.7965	2.1870	4.1669	3.2950	3.1659	3.8135	3.3055	5.5870	4.7609
H5	2.8867	2.3173	2.1892	1.7525		1.0910	3.0238	2.3986	2.1822	4.0482	3.8795	3.2435	2.9688	2.9982	5.3534	4.6816
C6	2.2142	2.1845	1.5531	1.0905	1.0910		2.1815	2.2159	1.5436	3.4069	2.8972	2.4529	2.7705	2.4183	4.7747	4.0544
H7	3.5828	3.9004	3.0138	2.3637	3.0238	2.1815		1.7647	1.0941	3.7694	2.5729	2.7265	3.0413	2.1446	3.9287	2.7995
H8	4.2501	3.8543	3.3758	2.7965	2.3986	2.2159	1.7647		1.0907	4.2679	3.7390	3.3628	2.4605	2.1985	4.1599	3.0904
C9	3.2919	3.1423	2.4691	2.1870	2.1822	1.5436	1.0941	1.0907		3.3739	2.6834	2.3796	2.1578	1.5303	3.7288	2.7489
H10	2.7283	2.4235	2.2104	4.1669	4.0482	3.4069	3.7694	4.2679	3.3739		1.7678	1.0917	2.4927	2.1994	2.8581	3.1968
H11	2.4355	3.0529	2.1812	3.2950	3.8795	2.8972	2.5729	3.7390	2.6834	1.7678		1.0936	3.0476	2.1407	3.2061	2.9219
C12	2.1941	2.1653	1.5362	3.1659	3.2435	2.4529	2.7265	3.3628	2.3796	1.0917	1.0936		2.1600	1.5260	2.9821	2.8329
H13	3.7662	2.7298	2.7017	3.8135	2.9688	2.7705	3.0413	2.4605	2.1578	2.4927	3.0476	2.1600		1.0941	2.6420	2.4025
C14	3.3401	2.8449	2.3895	3.3055	2.9982	2.4183	2.1446	2.1985	1.5303	2.1994	2.1407	1.5260	1.0941		2.3791	1.8142
H15	5.1760	4.7100	4.3949	5.5870	5.3534	4.7747	3.9287	4.1599	3.7288	2.8581	3.2061	2.9821	2.6420	2.3791		1.3377
S16	4.8923	4.5967	4.0824	4.7609	4.6816	4.0544	2.7995	3.0904	2.7489	3.1968	2.9219	2.8329	2.4025	1.8142	1.3377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.043	H1	C3	C6	112.586
H1	C3	C12	112.184	H2	C3	C6	110.134
H2	C3	C12	109.795	C3	C6	H4	111.938
C3	C6	H5	110.563	C3	C6	C9	105.749
C3	C12	H10	113.443	C3	C12	H11	110.962
C3	C12	C14	102.578	H4	C6	H5	106.900
H4	C6	C9	111.081	H5	C6	C9	110.672
C6	C3	C12	105.119	C6	C9	H7	110.427
C6	C9	H8	113.407	C6	C9	C14	103.754
H7	C9	H8	107.747	H7	C9	C14	108.459
H8	C9	C14	112.954	C9	C14	C12	102.264
C9	C14	H13	109.488	C9	C14	S16	110.267
H10	C12	H11	107.986	H10	C12	C14	113.280
H11	C12	C14	108.476	C12	C14	H13	109.961
C12	C14	S16	115.749	H13	C14	S16	108.869
C14	S16	H15	96.855

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: MP2/6-31G(2df,p)

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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All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)