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	hartrees
Energy at 0K	-594.333787
Energy at 298.15K
HF Energy	-594.067276
Nuclear repulsion energy	301.002309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	2996	69.86
2	A	3146	2985	16.86
3	A	3140	2979	5.41
4	A	3129	2968	19.92
5	A	3104	2945	37.59
6	A	3096	2937	31.46
7	A	3091	2933	27.32
8	A	3087	2929	8.10
9	A	3083	2925	9.38
10	A	2723	2584	23.32
11	A	1570	1489	0.35
12	A	1547	1468	4.83
13	A	1545	1465	1.95
14	A	1534	1456	0.39
15	A	1395	1323	5.01
16	A	1384	1313	0.61
17	A	1369	1299	0.35
18	A	1360	1290	2.07
19	A	1327	1259	0.70
20	A	1314	1247	18.38
21	A	1289	1223	1.57
22	A	1261	1197	6.49
23	A	1229	1166	0.70
24	A	1202	1140	5.00
25	A	1138	1080	0.75
26	A	1077	1021	1.23
27	A	1012	960	0.35
28	A	1000	949	0.78
29	A	979	929	1.39
30	A	953	904	1.37
31	A	909	862	1.56
32	A	890	844	4.69
33	A	839	796	4.44
34	A	831	788	2.52
35	A	761	722	1.88
36	A	633	600	0.53
37	A	469	445	0.37
38	A	373	354	1.39
39	A	253	240	4.47
40	A	207	196	19.38
41	A	167	158	0.72
42	A	41	39	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	-2.580	1.217	-0.712
H2	-2.249	1.131	1.011
C3	-1.910	0.779	0.032
H4	-2.477	-1.160	-0.862
H5	-2.378	-1.185	0.890
C6	-1.910	-0.776	-0.010
H7	-0.146	-1.401	-1.138
H8	-0.200	-2.101	0.482
C9	-0.425	-1.202	-0.097
H10	-0.193	2.158	0.252
H11	-0.222	1.260	-1.270
C12	-0.445	1.194	-0.200
H13	0.292	0.069	1.492
C14	0.346	0.028	0.400
H15	2.490	1.090	0.468
S16	2.108	-0.076	-0.085

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7570	1.0931	2.3844	2.8948	2.2174	3.6006	4.2548	3.2979	2.7412	2.4233	2.1964	3.7989	3.3491	5.2078	4.9037
H2	1.7570		1.0942	2.9683	2.3230	2.1901	3.9311	3.8633	3.1621	2.4203	3.0539	2.1739	2.7962	2.8857	4.7705	4.6520
C3	1.0931	1.0942		2.2097	2.1942	1.5564	3.0390	3.3799	2.4795	2.2131	2.1848	1.5405	2.7365	2.4065	4.4329	4.1097
H4	2.3844	2.9683	2.2097		1.7549	1.0929	2.3599	2.8069	2.1906	4.1798	3.3324	3.1801	3.8374	3.3130	5.6133	4.7750
H5	2.8948	2.3230	2.1942	1.7549		1.0934	3.0231	2.3977	2.1882	4.0445	3.9097	3.2535	3.0110	3.0220	5.3900	4.7222
C6	2.2174	2.1901	1.5564	1.0929	1.0934		2.1852	2.2187	1.5476	3.4103	2.9293	2.4632	2.7973	2.4305	4.8039	4.0794
H7	3.6006	3.9311	3.0390	2.3599	3.0231	2.1852		1.7652	1.0956	3.8216	2.6650	2.7758	3.0450	2.1560	3.9667	2.8184
H8	4.2548	3.8633	3.3799	2.8069	2.3977	2.2187	1.7652		1.0928	4.2653	3.7895	3.3736	2.4437	2.1991	4.1733	3.1214
C9	3.2979	3.1621	2.4795	2.1906	2.1882	1.5476	1.0956	1.0928		3.3863	2.7339	2.3983	2.1580	1.5343	3.7511	2.7716
H10	2.7412	2.4203	2.2131	4.1798	4.0445	3.4103	3.8216	4.2653	3.3863		1.7680	1.0941	2.4776	2.2026	2.8964	3.2252
H11	2.4233	3.0539	2.1848	3.3324	3.9097	2.9293	2.6650	3.7895	2.7339	1.7680		1.0950	3.0517	2.1512	3.2263	2.9359
C12	2.1964	2.1739	1.5405	3.1801	3.2535	2.4632	2.7758	3.3736	2.3983	1.0941	1.0950		2.1616	1.5314	3.0119	2.8536
H13	3.7989	2.7962	2.7365	3.8374	3.0110	2.7973	3.0450	2.4437	2.1580	2.4776	3.0517	2.1616		1.0950	2.6309	2.4093
C14	3.3491	2.8857	2.4065	3.3130	3.0220	2.4305	2.1560	2.1991	1.5343	2.2026	2.1512	1.5314	1.0950		2.3936	1.8298
H15	5.2078	4.7705	4.4329	5.6133	5.3900	4.8039	3.9667	4.1733	3.7511	2.8964	3.2263	3.0119	2.6309	2.3936		1.3463
S16	4.9037	4.6520	4.1097	4.7750	4.7222	4.0794	2.8184	3.1214	2.7716	3.2252	2.9359	2.8536	2.4093	1.8298	1.3463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.890	H1	C3	C6	112.456
H1	C3	C12	111.903	H2	C3	C6	110.207
H2	C3	C12	110.042	C3	C6	H4	111.847
C3	C6	H5	110.581	C3	C6	C9	106.032
C3	C12	H10	113.192	C3	C12	H11	110.859
C3	C12	C14	103.148	H4	C6	H5	106.778
H4	C6	C9	110.943	H5	C6	C9	110.724
C6	C3	C12	105.381	C6	C9	H7	110.359
C6	C9	H8	113.217	C6	C9	C14	104.118
H7	C9	H8	107.530	H7	C9	C14	108.987
H8	C9	C14	112.584	C9	C14	C12	102.947
C9	C14	H13	109.182	C9	C14	S16	110.639
H10	C12	H11	107.735	H10	C12	C14	112.997
H11	C12	C14	108.848	C12	C14	H13	109.665
C12	C14	S16	115.916	H13	C14	S16	108.287
C14	S16	H15	96.624

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)