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	hartrees
Energy at 0K	-593.705548
Energy at 298.15K	-593.717959
Nuclear repulsion energy	311.464565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	2980	27.83
2	A	3100	2957	59.31
3	A	3087	2945	42.66
4	A	3058	2917	22.41
5	A	3046	2906	24.73
6	A	3034	2895	19.86
7	A	1518	1448	1.22
8	A	1504	1435	8.92
9	A	1487	1419	7.19
10	A	1414	1349	0.76
11	A	1377	1314	7.38
12	A	1297	1238	0.61
13	A	1270	1211	6.84
14	A	1111	1060	3.53
15	A	1052	1003	0.81
16	A	999	953	8.44
17	A	847	808	2.85
18	A	838	800	0.67
19	A	684	652	2.77
20	A	508	484	0.38
21	A	367	350	0.13
22	A	347	332	0.04
23	A	182	174	1.64
24	A	3123	2980	13.01
25	A	3093	2951	23.96
26	A	3059	2918	23.03
27	A	3045	2905	42.39
28	A	1500	1431	1.79
29	A	1481	1413	0.50
30	A	1421	1356	0.16
31	A	1396	1332	0.20
32	A	1339	1278	18.16
33	A	1311	1250	1.34
34	A	1194	1139	0.09
35	A	1129	1077	0.38
36	A	1117	1066	0.14
37	A	965	920	0.35
38	A	927	884	2.15
39	A	813	776	0.15
40	A	712	679	0.28
41	A	391	374	0.22
42	A	241	230	0.24

Atom	x (Å)	y (Å)	z (Å)
S1	-0.773	-1.300	0.000
C2	0.820	1.522	0.000
C3	0.147	1.006	1.280
C4	0.147	1.006	-1.280
C5	0.147	-0.523	1.365
C6	0.147	-0.523	-1.365
H7	0.811	2.620	0.000
H8	1.877	1.213	0.000
H9	1.177	-0.903	1.367
H10	1.177	-0.903	-1.367
H11	0.670	1.411	2.158
H12	0.670	1.411	-2.158
H13	-0.890	1.366	1.319
H14	-0.890	1.366	-1.319
H15	-0.337	-0.859	-2.288
H16	-0.337	-0.859	2.288

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2413	2.7939	2.7939	1.8203	1.8203	4.2278	3.6520	2.4145	2.4145	3.7539	3.7539	2.9769	2.9769	2.3705	2.3705
C2	3.2413		1.5358	1.5358	2.5495	2.5495	1.0973	1.1007	2.8072	2.8072	2.1658	2.1658	2.1654	2.1654	3.4991	3.4991
C3	2.7939	1.5358		2.5605	1.5318	3.0554	2.1639	2.1618	2.1714	3.4230	1.0990	3.5011	1.0980	2.8217	4.0552	2.1746
C4	2.7939	1.5358	2.5605		3.0554	1.5318	2.1639	2.1618	3.4230	2.1714	3.5011	1.0990	2.8217	1.0980	2.1746	4.0552
C5	1.8203	2.5495	1.5318	3.0554		2.7294	3.4900	2.8049	1.0977	2.9442	2.1552	4.0526	2.1553	3.4420	3.6997	1.0950
C6	1.8203	2.5495	3.0554	1.5318	2.7294		3.4900	2.8049	2.9442	1.0977	4.0526	2.1552	3.4420	2.1553	1.0950	3.6997
H7	4.2278	1.0973	2.1639	2.1639	3.4900	3.4900		1.7648	3.7966	3.7966	2.4770	2.4770	2.4909	2.4909	4.3189	4.3189
H8	3.6520	1.1007	2.1618	2.1618	2.8049	2.8049	1.7648		2.6148	2.6148	2.4800	2.4800	3.0686	3.0686	3.7981	3.7981
H9	2.4145	2.8072	2.1714	3.4230	1.0977	2.9442	3.7966	2.6148		2.7345	2.4978	4.2473	3.0695	4.0789	3.9562	1.7719
H10	2.4145	2.8072	3.4230	2.1714	2.9442	1.0977	3.7966	2.6148	2.7345		4.2473	2.4978	4.0789	3.0695	1.7719	3.9562
H11	3.7539	2.1658	1.0990	3.5011	2.1552	4.0526	2.4770	2.4800	2.4978	4.2473		4.3154	1.7716	3.8112	5.0923	2.4871
H12	3.7539	2.1658	3.5011	1.0990	4.0526	2.1552	2.4770	2.4800	4.2473	2.4978	4.3154		3.8112	1.7716	2.4871	5.0923
H13	2.9769	2.1654	1.0980	2.8217	2.1553	3.4420	2.4909	3.0686	3.0695	4.0789	1.7716	3.8112		2.6386	4.2741	2.4889
H14	2.9769	2.1654	2.8217	1.0980	3.4420	2.1553	2.4909	3.0686	4.0789	3.0695	3.8112	1.7716	2.6386		2.4889	4.2741
H15	2.3705	3.4991	4.0552	2.1746	3.6997	1.0950	4.3189	3.7981	3.9562	1.7719	5.0923	2.4871	4.2741	2.4889		4.5756
H16	2.3705	3.4991	2.1746	4.0552	1.0950	3.6997	4.3189	3.7981	1.7719	3.9562	2.4871	5.0923	2.4889	4.2741	4.5756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.635	S1	C5	H9	109.160
S1	C5	H16	106.122	S1	C6	C4	112.635
S1	C6	H10	109.160	S1	C6	H15	106.122
C2	C3	C5	112.422	C2	C3	H11	109.452
C2	C3	H13	109.484	C2	C4	C6	112.422
C2	C4	H12	109.452	C2	C4	H14	109.484
C3	C2	C4	112.945	C3	C2	H7	109.406
C3	C2	H8	109.039	C3	C5	H9	110.244
C3	C5	H16	110.661	C4	C2	H7	109.406
C4	C2	H8	109.039	C4	C6	H10	110.244
C4	C6	H15	110.661	C5	S1	C6	97.135
C5	C3	H11	108.902	C5	C3	H13	108.968
C6	C4	H12	108.902	C6	C4	H14	108.968
H7	C2	H8	106.819	H9	C5	H16	107.829
H10	C6	H15	107.829	H11	C3	H13	107.486
H12	C4	H14	107.486

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

using model chemistry: QCISD/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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All results from a given calculation for C5H10S (2H-Thiopyran, tetrahydro-)

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

States and conformations

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