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	hartrees
Energy at 0K	-593.585313
Energy at 298.15K	-593.597774
HF Energy	-592.698207
Nuclear repulsion energy	312.998258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	2997	21.81
2	A	3172	2979	43.89
3	A	3160	2968	32.41
4	A	3112	2923	21.10
5	A	3106	2918	27.50
6	A	3097	2909	24.28
7	A	1534	1441	2.44
8	A	1523	1430	12.11
9	A	1501	1409	7.91
10	A	1420	1334	0.78
11	A	1382	1298	6.46
12	A	1303	1223	0.69
13	A	1273	1196	6.47
14	A	1117	1049	2.71
15	A	1064	999	0.60
16	A	1006	945	8.95
17	A	859	806	4.35
18	A	849	797	0.41
19	A	695	653	2.84
20	A	512	481	0.25
21	A	373	350	0.21
22	A	351	330	0.09
23	A	189	177	1.81
24	A	3192	2998	7.66
25	A	3167	2974	18.96
26	A	3115	2926	24.12
27	A	3107	2918	42.36
28	A	1516	1424	3.35
29	A	1496	1406	1.32
30	A	1423	1336	0.20
31	A	1403	1318	0.01
32	A	1346	1264	17.55
33	A	1317	1237	2.50
34	A	1198	1125	0.00
35	A	1138	1069	0.19
36	A	1123	1055	0.46
37	A	977	917	0.35
38	A	938	881	2.98
39	A	824	774	0.12
40	A	724	680	0.15
41	A	400	375	0.30
42	A	247	232	0.35

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.507	0.000
C2	0.070	-1.719	0.000
C3	0.386	-0.936	1.273
C4	0.386	-0.936	-1.273
C5	-0.389	0.371	1.358
C6	-0.389	0.371	-1.358
H7	0.630	-2.656	0.000
H8	-0.991	-1.987	0.000
H9	-1.464	0.173	1.366
H10	-1.464	0.173	-1.366
H11	0.144	-1.547	2.146
H12	0.144	-1.547	-2.146
H13	1.456	-0.720	1.314
H14	1.456	-0.720	-1.314
H15	-0.147	0.906	-2.276
H16	-0.147	0.906	2.276

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2264	2.7818	2.7818	1.8126	1.8126	4.2101	3.6321	2.4063	2.4063	3.7353	3.7353	2.9679	2.9679	2.3590	2.3590
C2	3.2264		1.5271	1.5271	2.5346	2.5346	1.0915	1.0948	2.7925	2.7925	2.1541	2.1541	2.1552	2.1552	3.4809	3.4809
C3	2.7818	1.5271		2.5454	1.5229	3.0386	2.1531	2.1500	2.1594	3.4086	1.0930	3.4813	1.0922	2.8075	4.0340	2.1644
C4	2.7818	1.5271	2.5454		3.0386	1.5229	2.1531	2.1500	3.4086	2.1594	3.4813	1.0930	2.8075	1.0922	2.1644	4.0340
C5	1.8126	2.5346	1.5229	3.0386		2.7163	3.4709	2.7875	1.0928	2.9355	2.1414	4.0303	2.1450	3.4262	3.6816	1.0898
C6	1.8126	2.5346	3.0386	1.5229	2.7163		3.4709	2.7875	2.9355	1.0928	4.0303	2.1414	3.4262	2.1450	1.0898	3.6816
H7	4.2101	1.0915	2.1531	2.1531	3.4709	3.4709		1.7533	3.7751	3.7751	2.4639	2.4639	2.4811	2.4811	4.2976	4.2976
H8	3.6321	1.0948	2.1500	2.1500	2.7875	2.7875	1.7533		2.5993	2.5993	2.4672	2.4672	3.0532	3.0532	3.7769	3.7769
H9	2.4063	2.7925	2.1594	3.4086	1.0928	2.9355	3.7751	2.5993		2.7327	2.4800	4.2284	3.0543	4.0633	3.9423	1.7608
H10	2.4063	2.7925	3.4086	2.1594	2.9355	1.0928	3.7751	2.5993	2.7327		4.2284	2.4800	4.0633	3.0543	1.7608	3.9423
H11	3.7353	2.1541	1.0930	3.4813	2.1414	4.0303	2.4639	2.4672	2.4800	4.2284		4.2921	1.7603	3.7918	5.0654	2.4733
H12	3.7353	2.1541	3.4813	1.0930	4.0303	2.1414	2.4639	2.4672	4.2284	2.4800	4.2921		3.7918	1.7603	2.4733	5.0654
H13	2.9679	2.1552	1.0922	2.8075	2.1450	3.4262	2.4811	3.0532	3.0543	4.0633	1.7603	3.7918		2.6280	4.2550	2.4780
H14	2.9679	2.1552	2.8075	1.0922	3.4262	2.1450	2.4811	3.0532	4.0633	3.0543	3.7918	1.7603	2.6280		2.4780	4.2550
H15	2.3590	3.4809	4.0340	2.1644	3.6816	1.0898	4.2976	3.7769	3.9423	1.7608	5.0654	2.4733	4.2550	2.4780		4.5528
H16	2.3590	3.4809	2.1644	4.0340	1.0898	3.6816	4.2976	3.7769	1.7608	3.9423	2.4733	5.0654	2.4780	4.2550	4.5528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.732	S1	C5	H9	109.318
S1	C5	H16	106.042	S1	C6	C4	112.732
S1	C6	H10	109.318	S1	C6	H15	106.042
C2	C3	C5	112.404	C2	C3	H11	109.488
C2	C3	H13	109.613	C2	C4	C6	112.404
C2	C4	H12	109.488	C2	C4	H14	109.613
C3	C2	C4	112.904	C3	C2	H7	109.493
C3	C2	H8	109.059	C3	C5	H9	110.200
C3	C5	H16	110.782	C4	C2	H7	109.493
C4	C2	H8	109.059	C4	C6	H10	110.200
C4	C6	H15	110.782	C5	S1	C6	97.053
C5	C3	H11	108.774	C5	C3	H13	109.099
C6	C4	H12	108.774	C6	C4	H14	109.099
H7	C2	H8	106.636	H9	C5	H16	107.562
H10	C6	H15	107.562	H11	C3	H13	107.329
H12	C4	H14	107.329

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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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