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	hartrees
Energy at 0K	-593.842901
Energy at 298.15K	-593.855284
HF Energy	-592.783838
Nuclear repulsion energy	313.257425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	2988	16.39
2	A'	3119	2972	34.59
3	A'	3108	2961	29.95
4	A'	3060	2916	15.69
5	A'	3056	2912	22.63
6	A'	3048	2905	20.33
7	A'	1504	1433	2.75
8	A'	1492	1422	12.33
9	A'	1476	1406	6.76
10	A'	1384	1319	0.66
11	A'	1342	1279	3.04
12	A'	1272	1212	0.88
13	A'	1250	1191	4.79
14	A'	1089	1038	1.55
15	A'	1045	995	0.52
16	A'	987	941	7.43
17	A'	843	803	4.22
18	A'	835	795	0.16
19	A'	683	650	2.76
20	A'	500	477	0.41
21	A'	366	349	0.30
22	A'	340	324	0.14
23	A'	182	173	1.58
24	A"	3137	2989	5.39
25	A"	3113	2966	16.78
26	A"	3064	2919	14.64
27	A"	3058	2914	40.41
28	A"	1485	1415	3.72
29	A"	1472	1403	1.48
30	A"	1389	1323	0.00
31	A"	1375	1310	0.13
32	A"	1303	1242	10.68
33	A"	1298	1237	5.82
34	A"	1169	1114	0.14
35	A"	1118	1065	0.12
36	A"	1102	1050	0.52
37	A"	960	915	0.75
38	A"	917	874	2.86
39	A"	806	768	0.04
40	A"	713	679	0.21
41	A"	398	380	0.22
42	A"	241	229	0.41

Atom	x (Å)	y (Å)	z (Å)
S1	-0.775	-1.287	0.000
C2	0.822	1.506	0.000
C3	0.147	1.001	1.272
C4	0.147	1.001	-1.272
C5	0.147	-0.519	1.359
C6	0.147	-0.519	-1.359
H7	0.830	2.598	0.000
H8	1.869	1.184	0.000
H9	1.170	-0.904	1.353
H10	1.170	-0.904	-1.353
H11	0.666	1.405	2.145
H12	0.666	1.405	-2.145
H13	-0.885	1.359	1.309
H14	-0.885	1.359	-1.309
H15	-0.336	-0.863	-2.274
H16	-0.336	-0.863	2.274

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2175	2.7752	2.7752	1.8133	1.8133	4.2033	3.6190	2.3997	2.3997	3.7317	3.7317	2.9539	2.9539	2.3544	2.3544
C2	3.2175		1.5262	1.5262	2.5304	2.5304	1.0917	1.0951	2.7863	2.7863	2.1535	2.1535	2.1561	2.1561	3.4822	3.4822
C3	2.7752	1.5262		2.5439	1.5217	3.0384	2.1529	2.1487	2.1638	3.4012	1.0936	3.4801	1.0926	2.8025	4.0349	2.1705
C4	2.7752	1.5262	2.5439		3.0384	1.5217	2.1529	2.1487	3.4012	2.1638	3.4801	1.0936	2.8025	1.0926	2.1705	4.0349
C5	1.8133	2.5304	1.5217	3.0384		2.7187	3.4678	2.7772	1.0930	2.9247	2.1416	4.0314	2.1425	3.4217	3.6815	1.0902
C6	1.8133	2.5304	3.0384	1.5217	2.7187		3.4678	2.7772	2.9247	1.0930	4.0314	2.1416	3.4217	2.1425	1.0902	3.6815
H7	4.2033	1.0917	2.1529	2.1529	3.4678	3.4678		1.7542	3.7700	3.7700	2.4602	2.4602	2.4878	2.4878	4.3021	4.3021
H8	3.6190	1.0951	2.1487	2.1487	2.7772	2.7772	1.7542		2.5854	2.5854	2.4694	2.4694	3.0539	3.0539	3.7716	3.7716
H9	2.3997	2.7863	2.1638	3.4012	1.0930	2.9247	3.7700	2.5854		2.7070	2.4926	4.2223	3.0566	4.0534	3.9278	1.7653
H10	2.3997	2.7863	3.4012	2.1638	2.9247	1.0930	3.7700	2.5854	2.7070		4.2223	2.4926	4.0534	3.0566	1.7653	3.9278
H11	3.7317	2.1535	1.0936	3.4801	2.1416	4.0314	2.4602	2.4694	2.4926	4.2223		4.2908	1.7627	3.7869	5.0674	2.4828
H12	3.7317	2.1535	3.4801	1.0936	4.0314	2.1416	2.4602	2.4694	4.2223	2.4926	4.2908		3.7869	1.7627	2.4828	5.0674
H13	2.9539	2.1561	1.0926	2.8025	2.1425	3.4217	2.4878	3.0539	3.0566	4.0534	1.7627	3.7869		2.6181	4.2514	2.4834
H14	2.9539	2.1561	2.8025	1.0926	3.4217	2.1425	2.4878	3.0539	4.0534	3.0566	3.7869	1.7627	2.6181		2.4834	4.2514
H15	2.3544	3.4822	4.0349	2.1705	3.6815	1.0902	4.3021	3.7716	3.9278	1.7653	5.0674	2.4828	4.2514	2.4834		4.5480
H16	2.3544	3.4822	2.1705	4.0349	1.0902	3.6815	4.3021	3.7716	1.7653	3.9278	2.4828	5.0674	2.4834	4.2514	4.5480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.340	S1	C5	H9	108.776
S1	C5	H16	105.647	S1	C6	C4	112.340
S1	C6	H10	108.776	S1	C6	H15	105.647
C2	C3	C5	112.241	C2	C3	H11	109.465
C2	C3	H13	109.730	C2	C4	C6	112.241
C2	C4	H12	109.465	C2	C4	H14	109.730
C3	C2	C4	112.903	C3	C2	H7	109.532
C3	C2	H8	109.000	C3	C5	H9	110.622
C3	C5	H16	111.324	C4	C2	H7	109.532
C4	C2	H8	109.000	C4	C6	H10	110.622
C4	C6	H15	111.324	C5	S1	C6	97.118
C5	C3	H11	108.845	C5	C3	H13	108.970
C6	C4	H12	108.845	C6	C4	H14	108.970
H7	C2	H8	106.678	H9	C5	H16	107.911
H10	C6	H15	107.911	H11	C3	H13	107.468
H12	C4	H14	107.468

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

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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