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	hartrees
Energy at 0K	-594.733488
Energy at 298.15K	-594.744961
Nuclear repulsion energy	302.541612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3006	66.23
2	A	3119	2994	19.01
3	A	3113	2989	8.83
4	A	3101	2977	21.02
5	A	3077	2954	40.49
6	A	3069	2946	31.71
7	A	3062	2940	20.81
8	A	3055	2933	13.22
9	A	3050	2929	9.70
10	A	2701	2593	6.45
11	A	1514	1453	1.26
12	A	1490	1431	6.83
13	A	1487	1427	4.51
14	A	1477	1418	1.29
15	A	1352	1298	6.57
16	A	1343	1289	0.65
17	A	1330	1277	0.85
18	A	1323	1270	1.86
19	A	1291	1240	0.26
20	A	1273	1223	17.01
21	A	1259	1208	2.24
22	A	1229	1180	6.21
23	A	1196	1148	0.49
24	A	1170	1123	6.04
25	A	1125	1080	0.45
26	A	1067	1024	0.97
27	A	991	952	0.67
28	A	980	941	0.07
29	A	964	925	3.54
30	A	941	904	0.29
31	A	906	870	1.58
32	A	871	836	5.45
33	A	827	794	5.82
34	A	810	778	2.00
35	A	743	714	1.67
36	A	614	589	0.58
37	A	453	435	0.36
38	A	365	350	1.09
39	A	241	232	2.48
40	A	179	172	19.10
41	A	162	156	1.09
42	A	34	33	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-2.579	1.221	-0.686
H2	-2.219	1.117	1.026
C3	-1.898	0.775	0.040
H4	-2.459	-1.146	-0.874
H5	-2.377	-1.187	0.873
C6	-1.901	-0.771	-0.016
H7	-0.137	-1.387	-1.132
H8	-0.199	-2.092	0.481
C9	-0.423	-1.193	-0.094
H10	-0.187	2.154	0.222
H11	-0.227	1.225	-1.278
C12	-0.444	1.184	-0.207
H13	0.292	0.077	1.492
C14	0.342	0.031	0.401
H15	2.482	1.091	0.461
S16	2.097	-0.077	-0.083

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7522	1.0903	2.3773	2.8759	2.2084	3.6002	4.2426	3.2904	2.7224	2.4247	2.1881	3.7806	3.3361	5.1909	4.8893
H2	1.7522		1.0921	2.9642	2.3145	2.1796	3.9065	3.8309	3.1333	2.4188	3.0476	2.1626	2.7579	2.8514	4.7354	4.6130
C3	1.0903	1.0921		2.1994	2.1846	1.5466	3.0243	3.3615	2.4632	2.2050	2.1752	1.5309	2.7191	2.3881	4.4120	4.0863
H4	2.3773	2.9642	2.1994		1.7495	1.0903	2.3489	2.7997	2.1812	4.1532	3.2810	3.1518	3.8290	3.2953	5.5859	4.7458
H5	2.8759	2.3145	2.1846	1.7495		1.0909	3.0129	2.3908	2.1803	4.0474	3.8816	3.2444	3.0173	3.0168	5.3823	4.7072
C6	2.2084	2.1796	1.5466	1.0903	1.0909		2.1763	2.2107	1.5390	3.3981	2.8945	2.4456	2.7929	2.4183	4.7858	4.0576
H7	3.6002	3.9065	3.0243	2.3489	3.0129	2.1763		1.7611	1.0940	3.7910	2.6174	2.7492	3.0349	2.1425	3.9416	2.7936
H8	4.2426	3.8309	3.3615	2.7997	2.3908	2.2107	1.7611		1.0899	4.2539	3.7545	3.3564	2.4429	2.1925	4.1616	3.1061
C9	3.2904	3.1333	2.4632	2.1812	2.1803	1.5390	1.0940	1.0899		3.3702	2.6997	2.3800	2.1537	1.5262	3.7368	2.7556
H10	2.7224	2.4188	2.2050	4.1532	4.0474	3.3981	3.7910	4.2539	3.3702		1.7646	1.0911	2.4816	2.1953	2.8836	3.2072
H11	2.4247	3.0476	2.1752	3.2810	3.8816	2.8945	2.6174	3.7545	2.6997	1.7646		1.0934	3.0432	2.1377	3.2226	2.9195
C12	2.1881	2.1626	1.5309	3.1518	3.2444	2.4456	2.7492	3.3564	2.3800	1.0911	1.0934		2.1574	1.5222	3.0030	2.8388
H13	3.7806	2.7579	2.7191	3.8290	3.0173	2.7929	3.0349	2.4429	2.1537	2.4816	3.0432	2.1574		1.0929	2.6243	2.3998
C14	3.3361	2.8514	2.3881	3.2953	3.0168	2.4183	2.1425	2.1925	1.5262	2.1953	2.1377	1.5222	1.0929		2.3887	1.8229
H15	5.1909	4.7354	4.4120	5.5859	5.3823	4.7858	3.9416	4.1616	3.7368	2.8836	3.2226	3.0030	2.6243	2.3887		1.3447
S16	4.8893	4.6130	4.0863	4.7458	4.7072	4.0576	2.7936	3.1061	2.7556	3.2072	2.9195	2.8388	2.3998	1.8229	1.3447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.808	H1	C3	C6	112.601
H1	C3	C12	112.090	H2	C3	C6	110.185
H2	C3	C12	109.944	C3	C6	H4	111.872
C3	C6	H5	110.657	C3	C6	C9	105.927
C3	C12	H10	113.428	C3	C12	H11	110.864
C3	C12	C14	102.925	H4	C6	H5	106.658
H4	C6	C9	110.953	H5	C6	C9	110.847
C6	C3	C12	105.248	C6	C9	H7	110.344
C6	C9	H8	113.368	C6	C9	C14	104.173
H7	C9	H8	107.492	H7	C9	C14	108.582
H8	C9	C14	112.810	C9	C14	C12	102.654
C9	C14	H13	109.525	C9	C14	S16	110.412
H10	C12	H11	107.761	H10	C12	C14	113.259
H11	C12	C14	108.511	C12	C14	H13	110.088
C12	C14	S16	115.834	H13	C14	S16	108.156
C14	S16	H15	96.731

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B1B95/6-311G**

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	0.136
2	H	0.136
3	C	-0.260
4	H	0.137
5	H	0.137
6	C	-0.249
7	H	0.156
8	H	0.147
9	C	-0.242
10	H	0.134
11	H	0.157
12	C	-0.210
13	H	0.188
14	C	-0.416
15	H	0.076
16	S	-0.028

	x	y	z	Total
	-1.596	0.800	0.665	1.905
CHELPG
AIM
ESP

	x	y	z
x	12.995	0.134	-0.105
y	0.134	10.181	0.253
z	-0.105	0.253	8.674

<r²>	228.742
(<r²>)^1/2	15.124

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)