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	hartrees
Energy at 0K	-593.576113
Energy at 298.15K	-593.588597
HF Energy	-592.696446
Nuclear repulsion energy	313.190332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	2992	24.47
2	A	3186	2977	36.95
3	A	3173	2965	27.88
4	A	3126	2921	19.37
5	A	3120	2915	24.14
6	A	3111	2907	19.44
7	A	1552	1450	1.37
8	A	1539	1438	10.01
9	A	1522	1422	7.31
10	A	1430	1336	0.82
11	A	1393	1301	7.22
12	A	1313	1227	0.69
13	A	1288	1204	6.83
14	A	1126	1053	2.46
15	A	1068	998	0.61
16	A	1012	946	8.21
17	A	862	806	4.40
18	A	855	799	0.29
19	A	699	654	2.66
20	A	514	480	0.27
21	A	375	350	0.34
22	A	354	331	0.12
23	A	190	177	1.80
24	A	3203	2993	6.24
25	A	3181	2972	17.24
26	A	3129	2924	20.74
27	A	3120	2915	34.37
28	A	1532	1432	2.15
29	A	1516	1417	0.57
30	A	1436	1341	0.18
31	A	1413	1320	0.63
32	A	1355	1266	18.25
33	A	1330	1243	2.06
34	A	1207	1128	0.01
35	A	1143	1068	0.41
36	A	1133	1059	0.25
37	A	982	918	0.18
38	A	943	882	3.01
39	A	827	773	0.10
40	A	729	681	0.15
41	A	401	375	0.29
42	A	248	231	0.43

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.506	0.000
C2	0.069	-1.717	0.000
C3	0.387	-0.936	1.272
C4	0.387	-0.936	-1.272
C5	-0.389	0.371	1.358
C6	-0.389	0.371	-1.358
H7	0.623	-2.657	0.000
H8	-0.993	-1.981	0.000
H9	-1.463	0.172	1.365
H10	-1.463	0.172	-1.365
H11	0.148	-1.546	2.146
H12	0.148	-1.546	-2.146
H13	1.455	-0.718	1.310
H14	1.455	-0.718	-1.310
H15	-0.148	0.905	-2.276
H16	-0.148	0.905	2.276

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2240	2.7800	2.7800	1.8119	1.8119	4.2088	3.6257	2.4046	2.4046	3.7335	3.7335	2.9627	2.9627	2.3583	2.3583
C2	3.2240		1.5262	1.5262	2.5328	2.5328	1.0908	1.0938	2.7895	2.7895	2.1538	2.1538	2.1534	2.1534	3.4793	3.4793
C3	2.7800	1.5262		2.5434	1.5222	3.0372	2.1528	2.1479	2.1581	3.4063	1.0922	3.4795	1.0913	2.8022	4.0325	2.1643
C4	2.7800	1.5262	2.5434		3.0372	1.5222	2.1528	2.1479	3.4063	2.1581	3.4795	1.0922	2.8022	1.0913	2.1643	4.0325
C5	1.8119	2.5328	1.5222	3.0372		2.7157	3.4692	2.7824	1.0918	2.9340	2.1412	4.0296	2.1425	3.4209	3.6806	1.0891
C6	1.8119	2.5328	3.0372	1.5222	2.7157		3.4692	2.7824	2.9340	1.0918	4.0296	2.1412	3.4209	2.1425	1.0891	3.6806
H7	4.2088	1.0908	2.1528	2.1528	3.4692	3.4692		1.7517	3.7709	3.7709	2.4621	2.4621	2.4831	2.4831	4.2968	4.2968
H8	3.6257	1.0938	2.1479	2.1479	2.7824	2.7824	1.7517		2.5930	2.5930	2.4688	2.4688	3.0504	3.0504	3.7717	3.7717
H9	2.4046	2.7895	2.1581	3.4063	1.0918	2.9340	3.7709	2.5930		2.7308	2.4815	4.2280	3.0514	4.0575	3.9400	1.7590
H10	2.4046	2.7895	3.4063	2.1581	2.9340	1.0918	3.7709	2.5930	2.7308		4.2280	2.4815	4.0575	3.0514	1.7590	3.9400
H11	3.7335	2.1538	1.0922	3.4795	2.1412	4.0296	2.4621	2.4688	2.4815	4.2280		4.2910	1.7587	3.7857	5.0641	2.4728
H12	3.7335	2.1538	3.4795	1.0922	4.0296	2.1412	2.4621	2.4688	4.2280	2.4815	4.2910		3.7857	1.7587	2.4728	5.0641
H13	2.9627	2.1534	1.0913	2.8022	2.1425	3.4209	2.4831	3.0504	3.0514	4.0575	1.7587	3.7857		2.6191	4.2498	2.4779
H14	2.9627	2.1534	2.8022	1.0913	3.4209	2.1425	2.4831	3.0504	4.0575	3.0514	3.7857	1.7587	2.6191		2.4779	4.2498
H15	2.3583	3.4793	4.0325	2.1643	3.6806	1.0891	4.2968	3.7717	3.9400	1.7590	5.0641	2.4728	4.2498	2.4779		4.5515
H16	2.3583	3.4793	2.1643	4.0325	1.0891	3.6806	4.2968	3.7717	1.7590	3.9400	2.4728	5.0641	2.4779	4.2498	4.5515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.691	S1	C5	H9	109.288
S1	C5	H16	106.068	S1	C6	C4	112.691
S1	C6	H10	109.288	S1	C6	H15	106.068
C2	C3	C5	112.371	C2	C3	H11	109.571
C2	C3	H13	109.589	C2	C4	C6	112.371
C2	C4	H12	109.571	C2	C4	H14	109.589
C3	C2	C4	112.863	C3	C2	H7	109.571
C3	C2	H8	109.014	C3	C5	H9	110.208
C3	C5	H16	110.863	C4	C2	H7	109.571
C4	C2	H8	109.014	C4	C6	H10	110.208
C4	C6	H15	110.863	C5	S1	C6	97.078
C5	C3	H11	108.859	C5	C3	H13	109.008
C6	C4	H12	108.859	C6	C4	H14	109.008
H7	C2	H8	106.612	H9	C5	H16	107.517
H10	C6	H15	107.517	H11	C3	H13	107.310
H12	C4	H14	107.310

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

using model chemistry: MP2=FULL/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 (2H-Thiopyran, tetrahydro-)

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

States and conformations

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