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	hartrees
Energy at 0K	-593.360490
Energy at 298.15K	-593.373097
HF Energy	-592.681363
Nuclear repulsion energy	312.960780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	2994	22.52
2	A	3214	2969	57.48
3	A	3200	2956	41.04
4	A	3177	2934	17.25
5	A	3161	2920	20.95
6	A	3148	2907	19.56
7	A	1602	1480	1.23
8	A	1589	1467	11.17
9	A	1574	1454	8.85
10	A	1483	1370	0.51
11	A	1439	1329	6.00
12	A	1355	1252	0.35
13	A	1326	1225	6.97
14	A	1162	1073	2.63
15	A	1092	1009	0.41
16	A	1044	964	9.81
17	A	890	822	3.75
18	A	872	806	1.21
19	A	714	660	3.33
20	A	533	492	0.41
21	A	380	351	0.44
22	A	365	337	0.08
23	A	191	177	2.12
24	A	3241	2994	11.10
25	A	3207	2962	23.10
26	A	3177	2935	21.34
27	A	3160	2919	40.28
28	A	1583	1462	3.00
29	A	1569	1449	0.56
30	A	1489	1375	0.18
31	A	1462	1351	0.30
32	A	1404	1297	17.73
33	A	1369	1264	2.89
34	A	1249	1154	0.01
35	A	1174	1085	0.64
36	A	1160	1071	0.07
37	A	1004	928	0.15
38	A	974	900	3.71
39	A	855	789	0.17
40	A	749	692	0.35
41	A	418	386	0.29
42	A	250	231	0.40

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.504	0.000
C2	0.059	-1.717	0.000
C3	0.382	-0.939	1.274
C4	0.382	-0.939	-1.274
C5	-0.380	0.377	1.366
C6	-0.380	0.377	-1.366
H7	0.610	-2.657	0.000
H8	-1.002	-1.981	0.000
H9	-1.454	0.192	1.390
H10	-1.454	0.192	-1.390
H11	0.136	-1.549	2.145
H12	0.136	-1.549	-2.145
H13	1.452	-0.736	1.318
H14	1.452	-0.736	-1.318
H15	-0.122	0.909	-2.278
H16	-0.122	0.909	2.278

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2216	2.7817	2.7817	1.8114	1.8114	4.2059	3.6260	2.4021	2.4021	3.7338	3.7338	2.9766	2.9766	2.3578	2.3578
C2	3.2216		1.5269	1.5269	2.5382	2.5382	1.0901	1.0930	2.8048	2.8048	2.1525	2.1525	2.1541	2.1541	3.4816	3.4816
C3	2.7817	1.5269		2.5475	1.5234	3.0463	2.1509	2.1497	2.1595	3.4275	1.0914	3.4810	1.0904	2.8112	4.0358	2.1633
C4	2.7817	1.5269	2.5475		3.0463	1.5234	2.1509	2.1497	3.4275	2.1595	3.4810	1.0914	2.8112	1.0904	2.1633	4.0358
C5	1.8114	2.5382	1.5234	3.0463		2.7318	3.4717	2.7946	1.0900	2.9640	2.1406	4.0373	2.1440	3.4345	3.6920	1.0876
C6	1.8114	2.5382	3.0463	1.5234	2.7318		3.4717	2.7946	2.9640	1.0900	4.0373	2.1406	3.4345	2.1440	1.0876	3.6920
H7	4.2059	1.0901	2.1509	2.1509	3.4717	3.4717		1.7484	3.7833	3.7833	2.4601	2.4601	2.4774	2.4774	4.2951	4.2951
H8	3.6260	1.0930	2.1497	2.1497	2.7946	2.7946	1.7484		2.6189	2.6189	2.4656	2.4656	3.0509	3.0509	3.7839	3.7839
H9	2.4021	2.8048	2.1595	3.4275	1.0900	2.9640	3.7833	2.6189		2.7809	2.4755	4.2492	3.0514	4.0792	3.9686	1.7545
H10	2.4021	2.8048	3.4275	2.1595	2.9640	1.0900	3.7833	2.6189	2.7809		4.2492	2.4755	4.0792	3.0514	1.7545	3.9686
H11	3.7338	2.1525	1.0914	3.4810	2.1406	4.0373	2.4601	2.4656	2.4755	4.2492		4.2891	1.7546	3.7924	5.0669	2.4757
H12	3.7338	2.1525	3.4810	1.0914	4.0373	2.1406	2.4601	2.4656	4.2492	2.4755	4.2891		3.7924	1.7546	2.4757	5.0669
H13	2.9766	2.1541	1.0904	2.8112	2.1440	3.4345	2.4774	3.0509	3.0514	4.0792	1.7546	3.7924		2.6354	4.2561	2.4709
H14	2.9766	2.1541	2.8112	1.0904	3.4345	2.1440	2.4774	3.0509	4.0792	3.0514	3.7924	1.7546	2.6354		2.4709	4.2561
H15	2.3578	3.4816	4.0358	2.1633	3.6920	1.0876	4.2951	3.7839	3.9686	1.7545	5.0669	2.4757	4.2561	2.4709		4.5566
H16	2.3578	3.4816	2.1633	4.0358	1.0876	3.6920	4.2951	3.7839	1.7545	3.9686	2.4757	5.0669	2.4709	4.2561	4.5566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.766	S1	C5	H9	109.233
S1	C5	H16	106.137	S1	C6	C4	112.766
S1	C6	H10	109.233	S1	C6	H15	106.137
C2	C3	C5	112.632	C2	C3	H11	109.464
C2	C3	H13	109.646	C2	C4	C6	112.632
C2	C4	H12	109.464	C2	C4	H14	109.646
C3	C2	C4	113.062	C3	C2	H7	109.421
C3	C2	H8	109.147	C3	C5	H9	110.341
C3	C5	H16	110.790	C4	C2	H7	109.421
C4	C2	H8	109.147	C4	C6	H10	110.341
C4	C6	H15	110.790	C5	S1	C6	97.886
C5	C3	H11	108.777	C5	C3	H13	109.096
C6	C4	H12	108.777	C6	C4	H14	109.096
H7	C2	H8	106.426	H9	C5	H16	107.353
H10	C6	H15	107.353	H11	C3	H13	107.067
H12	C4	H14	107.067

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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