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	hartrees
Energy at 0K	-593.689951
Energy at 298.15K	-593.702342
HF Energy	-592.711689
Nuclear repulsion energy	312.959342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	2997	16.65
2	A	3159	2984	23.16
3	A	3146	2971	20.75
4	A	3099	2927	12.98
5	A	3093	2922	18.39
6	A	3087	2916	14.61
7	A	1519	1434	2.00
8	A	1505	1422	10.71
9	A	1488	1406	6.59
10	A	1394	1316	0.85
11	A	1354	1279	4.79
12	A	1282	1211	0.82
13	A	1258	1188	6.05
14	A	1097	1037	1.76
15	A	1051	993	0.54
16	A	992	937	7.92
17	A	849	802	4.74
18	A	841	794	0.43
19	A	691	653	3.07
20	A	502	475	0.60
21	A	369	348	0.44
22	A	342	323	0.16
23	A	184	173	1.74
24	A	3174	2998	2.38
25	A	3154	2979	11.47
26	A	3103	2931	14.79
27	A	3094	2922	28.55
28	A	1497	1414	2.45
29	A	1484	1402	0.77
30	A	1402	1324	0.05
31	A	1381	1305	0.03
32	A	1313	1241	17.59
33	A	1304	1232	2.20
34	A	1177	1112	0.17
35	A	1124	1062	0.09
36	A	1108	1046	0.48
37	A	967	914	0.47
38	A	923	872	3.73
39	A	810	765	0.02
40	A	722	682	0.17
41	A	398	376	0.27
42	A	243	229	0.58

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.503	0.000
C2	0.066	-1.716	0.000
C3	0.392	-0.935	1.273
C4	0.392	-0.935	-1.273
C5	-0.392	0.371	1.360
C6	-0.392	0.371	-1.360
H7	0.614	-2.662	0.000
H8	-1.000	-1.973	0.000
H9	-1.468	0.173	1.360
H10	-1.468	0.173	-1.360
H11	0.157	-1.548	2.149
H12	0.157	-1.548	-2.149
H13	1.462	-0.712	1.307
H14	1.462	-0.712	-1.307
H15	-0.155	0.915	-2.276
H16	-0.155	0.915	2.276

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2201	2.7782	2.7782	1.8120	1.8120	4.2103	3.6168	2.4026	2.4026	3.7354	3.7354	2.9583	2.9583	2.3559	2.3559
C2	3.2201		1.5289	1.5289	2.5328	2.5328	1.0933	1.0964	2.7882	2.7882	2.1579	2.1579	2.1602	2.1602	3.4862	3.4862
C3	2.7782	1.5289		2.5462	1.5254	3.0414	2.1572	2.1528	2.1669	3.4087	1.0950	3.4850	1.0939	2.8023	4.0395	2.1742
C4	2.7782	1.5289	2.5462		3.0414	1.5254	2.1572	2.1528	3.4087	2.1669	3.4850	1.0950	2.8023	1.0939	2.1742	4.0395
C5	1.8120	2.5328	1.5254	3.0414		2.7191	3.4728	2.7769	1.0945	2.9312	2.1464	4.0368	2.1474	3.4234	3.6837	1.0919
C6	1.8120	2.5328	3.0414	1.5254	2.7191		3.4728	2.7769	2.9312	1.0945	4.0368	2.1464	3.4234	2.1474	1.0919	3.6837
H7	4.2103	1.0933	2.1572	2.1572	3.4728	3.4728		1.7555	3.7719	3.7719	2.4640	2.4640	2.4961	2.4961	4.3091	4.3091
H8	3.6168	1.0964	2.1528	2.1528	2.7769	2.7769	1.7555		2.5834	2.5834	2.4776	2.4776	3.0594	3.0594	3.7728	3.7728
H9	2.4026	2.7882	2.1669	3.4087	1.0945	2.9312	3.7719	2.5834		2.7193	2.4954	4.2329	3.0615	4.0598	3.9362	1.7649
H10	2.4026	2.7882	3.4087	2.1669	2.9312	1.0945	3.7719	2.5834	2.7193		4.2329	2.4954	4.0598	3.0615	1.7649	3.9362
H11	3.7354	2.1579	1.0950	3.4850	2.1464	4.0368	2.4640	2.4776	2.4954	4.2329		4.2989	1.7643	3.7883	5.0743	2.4858
H12	3.7354	2.1579	3.4850	1.0950	4.0368	2.1464	2.4640	2.4776	4.2329	2.4954	4.2989		3.7883	1.7643	2.4858	5.0743
H13	2.9583	2.1602	1.0939	2.8023	2.1474	3.4234	2.4961	3.0594	3.0615	4.0598	1.7643	3.7883		2.6142	4.2543	2.4898
H14	2.9583	2.1602	2.8023	1.0939	3.4234	2.1474	2.4961	3.0594	4.0598	3.0615	3.7883	1.7643	2.6142		2.4898	4.2543
H15	2.3559	3.4862	4.0395	2.1742	3.6837	1.0919	4.3091	3.7728	3.9362	1.7649	5.0743	2.4858	4.2543	2.4898		4.5521
H16	2.3559	3.4862	2.1742	4.0395	1.0919	3.6837	4.3091	3.7728	1.7649	3.9362	2.4858	5.0743	2.4898	4.2543	4.5521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.418	S1	C5	H9	108.994
S1	C5	H16	105.758	S1	C6	C4	112.418
S1	C6	H10	108.994	S1	C6	H15	105.758
C2	C3	C5	112.046	C2	C3	H11	109.549
C2	C3	H13	109.791	C2	C4	C6	112.046
C2	C4	H12	109.549	C2	C4	H14	109.791
C3	C2	C4	112.757	C3	C2	H7	109.587
C3	C2	H8	109.064	C3	C5	H9	110.528
C3	C5	H16	111.266	C4	C2	H7	109.587
C4	C2	H8	109.064	C4	C6	H10	110.528
C4	C6	H15	111.266	C5	S1	C6	97.230
C5	C3	H11	108.884	C5	C3	H13	109.031
C6	C4	H12	108.884	C6	C4	H14	109.031
H7	C2	H8	106.591	H9	C5	H16	107.655
H10	C6	H15	107.655	H11	C3	H13	107.423
H12	C4	H14	107.423

All results from a given calculation for C₅H₁₀S (2H-Thiopyran, tetrahydro-)

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 (2H-Thiopyran, tetrahydro-)

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

States and conformations

All results from a given calculation for C₅H₁₀S (2H-Thiopyran, tetrahydro-)