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	hartrees
Energy at 0K	-594.852944
Energy at 298.15K	-594.864471
HF Energy	-594.852944
Nuclear repulsion energy	301.076232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	2988	68.10
2	A	3091	2976	21.81
3	A	3087	2971	8.47
4	A	3074	2959	25.40
5	A	3057	2943	40.20
6	A	3048	2934	32.22
7	A	3041	2927	15.56
8	A	3037	2923	15.69
9	A	3032	2919	8.21
10	A	2672	2572	5.75
11	A	1522	1465	1.15
12	A	1501	1445	5.08
13	A	1498	1442	3.35
14	A	1491	1435	0.84
15	A	1358	1307	3.82
16	A	1348	1298	0.58
17	A	1336	1286	0.98
18	A	1324	1275	1.93
19	A	1304	1255	0.48
20	A	1279	1231	12.69
21	A	1269	1221	2.21
22	A	1226	1180	4.83
23	A	1205	1160	0.60
24	A	1172	1128	4.06
25	A	1105	1064	0.26
26	A	1045	1006	1.37
27	A	996	959	0.26
28	A	978	942	0.21
29	A	953	918	1.96
30	A	928	893	1.19
31	A	889	855	1.78
32	A	871	838	3.31
33	A	826	795	2.68
34	A	803	773	2.56
35	A	750	722	1.75
36	A	627	604	0.38
37	A	461	444	0.26
38	A	362	349	1.06
39	A	249	240	2.44
40	A	204	196	13.87
41	A	162	156	0.53
42	A	42	40	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.576	1.218	-0.719
H2	-2.261	1.131	0.999
C3	-1.913	0.780	0.026
H4	-2.478	-1.159	-0.865
H5	-2.388	-1.180	0.880
C6	-1.915	-0.775	-0.014
H7	-0.148	-1.409	-1.125
H8	-0.211	-2.099	0.490
C9	-0.430	-1.202	-0.090
H10	-0.197	2.155	0.266
H11	-0.219	1.271	-1.255
C12	-0.445	1.196	-0.190
H13	0.306	0.067	1.489
C14	0.349	0.027	0.398
H15	2.518	1.077	0.467
S16	2.111	-0.077	-0.088

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7491	1.0899	2.3832	2.8887	2.2148	3.6005	4.2491	3.2956	2.7400	2.4184	2.1959	3.8084	3.3504	5.2322	4.9036
H2	1.7491		1.0912	2.9603	2.3179	2.1861	3.9280	3.8589	3.1596	2.4172	3.0452	2.1712	2.8211	2.8971	4.8088	4.6643
C3	1.0899	1.0912		2.2075	2.1906	1.5555	3.0387	3.3760	2.4784	2.2110	2.1802	1.5402	2.7509	2.4128	4.4622	4.1156
H4	2.3832	2.9603	2.2075		1.7471	1.0898	2.3578	2.8028	2.1901	4.1783	3.3409	3.1827	3.8456	3.3153	5.6327	4.7784
H5	2.8887	2.3179	2.1906	1.7471		1.0903	3.0153	2.3949	2.1855	4.0371	3.9087	3.2503	3.0306	3.0303	5.4164	4.7331
C6	2.2148	2.1861	1.5555	1.0898	1.0903		2.1813	2.2156	1.5470	3.4072	2.9332	2.4642	2.8103	2.4367	4.8279	4.0867
H7	3.6005	3.9280	3.0387	2.3578	3.0153	2.1813		1.7571	1.0928	3.8261	2.6846	2.7834	3.0358	2.1514	3.9774	2.8203
H8	4.2491	3.8589	3.3760	2.8028	2.3949	2.2156	1.7571		1.0895	4.2590	3.7950	3.3716	2.4403	2.1997	4.1872	3.1332
C9	3.2956	3.1596	2.4784	2.1901	2.1855	1.5470	1.0928	1.0895		3.3837	2.7427	2.4000	2.1549	1.5346	3.7674	2.7793
H10	2.7400	2.4172	2.2110	4.1783	4.0371	3.4072	3.8261	4.2590	3.3837		1.7597	1.0906	2.4705	2.2010	2.9282	3.2300
H11	2.4184	3.0452	2.1802	3.3409	3.9087	2.9332	2.6846	3.7950	2.7427	1.7597		1.0920	3.0419	2.1461	3.2390	2.9336
C12	2.1959	2.1712	1.5402	3.1827	3.2503	2.4642	2.7834	3.3716	2.4000	1.0906	1.0920		2.1572	1.5307	3.0373	2.8572
H13	3.8084	2.8211	2.7509	3.8456	3.0306	2.8103	3.0358	2.4403	2.1549	2.4705	3.0419	2.1572		1.0920	2.6378	2.4014
C14	3.3504	2.8971	2.4128	3.3153	3.0303	2.4367	2.1514	2.1997	1.5346	2.2010	2.1461	1.5307	1.0920		2.4107	1.8309
H15	5.2322	4.8088	4.4622	5.6327	5.4164	4.8279	3.9774	4.1872	3.7674	2.9282	3.2390	3.0373	2.6378	2.4107		1.3430
S16	4.9036	4.6643	4.1156	4.7784	4.7331	4.0867	2.8203	3.1332	2.7793	3.2300	2.9336	2.8572	2.4014	1.8309	1.3430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.640	H1	C3	C6	112.506
H1	C3	C12	112.075	H2	C3	C6	110.134
H2	C3	C12	110.031	C3	C6	H4	111.921
C3	C6	H5	110.549	C3	C6	C9	106.036
C3	C12	H10	113.261	C3	C12	H11	110.690
C3	C12	C14	103.570	H4	C6	H5	106.532
H4	C6	C9	111.134	H5	C6	C9	110.739
C6	C3	C12	105.495	C6	C9	H7	110.252
C6	C9	H8	113.207	C6	C9	C14	104.502
H7	C9	H8	107.250	H7	C9	C14	108.768
H8	C9	C14	112.815	C9	C14	C12	103.062
C9	C14	H13	109.089	C9	C14	S16	111.038
H10	C12	H11	107.457	H10	C12	C14	113.136
H11	C12	C14	108.670	C12	C14	H13	109.538
C12	C14	S16	116.127	H13	C14	S16	107.801
C14	S16	H15	97.663

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B3LYP/Def2TZVPP

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	0.072
2	H	0.072
3	C	-0.146
4	H	0.073
5	H	0.074
6	C	-0.141
7	H	0.081
8	H	0.087
9	C	-0.172
10	H	0.070
11	H	0.068
12	C	-0.136
13	H	0.082
14	C	0.028
15	H	0.090
16	S	-0.203

	x	y	z	Total
	-1.490	0.656	0.636	1.748
CHELPG
AIM
ESP

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)