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	hartrees
Energy at 0K	-593.939107
Energy at 298.15K	-593.951538
HF Energy	-592.782123
Nuclear repulsion energy	314.595018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	2983	11.82
2	A'	3126	2968	37.97
3	A'	3118	2960	37.34
4	A'	3077	2921	9.91
5	A'	3075	2920	27.64
6	A'	3063	2908	18.25
7	A'	1513	1437	2.46
8	A'	1500	1424	13.24
9	A'	1483	1408	7.51
10	A'	1393	1322	0.35
11	A'	1352	1284	2.59
12	A'	1284	1219	0.62
13	A'	1259	1195	4.67
14	A'	1097	1041	1.33
15	A'	1056	1002	0.57
16	A'	991	941	7.51
17	A'	851	808	4.28
18	A'	840	798	0.38
19	A'	691	656	2.56
20	A'	499	473	0.38
21	A'	374	355	0.32
22	A'	344	327	0.16
23	A'	185	176	1.62
24	A"	3144	2985	9.63
25	A"	3120	2962	18.57
26	A"	3080	2924	0.16
27	A"	3078	2922	47.64
28	A"	1494	1418	3.96
29	A"	1479	1404	1.21
30	A"	1400	1329	0.00
31	A"	1384	1314	0.12
32	A"	1314	1247	8.81
33	A"	1307	1241	7.96
34	A"	1182	1122	0.16
35	A"	1130	1073	0.09
36	A"	1112	1055	0.52
37	A"	970	921	0.77
38	A"	923	877	3.00
39	A"	805	765	0.01
40	A"	719	683	0.07
41	A"	397	377	0.23
42	A"	246	234	0.44

Atom	x (Å)	y (Å)	z (Å)
S1	-0.776	-1.279	0.000
C2	0.821	1.497	0.000
C3	0.149	0.995	1.266
C4	0.149	0.995	-1.266
C5	0.149	-0.517	1.351
C6	0.149	-0.517	-1.351
H7	0.827	2.584	0.000
H8	1.862	1.174	0.000
H9	1.167	-0.899	1.350
H10	1.167	-0.899	-1.350
H11	0.669	1.395	2.134
H12	0.669	1.395	-2.134
H13	-0.879	1.351	1.302
H14	-0.879	1.351	-1.302
H15	-0.337	-0.857	-2.260
H16	-0.337	-0.857	2.260

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2023	2.7618	2.7618	1.8057	1.8057	4.1817	3.6024	2.3967	2.3967	3.7139	3.7139	2.9365	2.9365	2.3402	2.3402
C2	3.2023		1.5187	1.5187	2.5167	2.5167	1.0866	1.0901	2.7722	2.7722	2.1420	2.1420	2.1460	2.1460	3.4622	3.4622
C3	2.7618	1.5187		2.5318	1.5145	3.0224	2.1415	2.1380	2.1525	3.3869	1.0884	3.4628	1.0878	2.7886	4.0117	2.1569
C4	2.7618	1.5187	2.5318		3.0224	1.5145	2.1415	2.1380	3.3869	2.1525	3.4628	1.0884	2.7886	1.0878	2.1569	4.0117
C5	1.8057	2.5167	1.5145	3.0224		2.7022	3.4495	2.7608	1.0881	2.9123	2.1310	4.0094	2.1327	3.4038	3.6591	1.0849
C6	1.8057	2.5167	3.0224	1.5145	2.7022		3.4495	2.7608	2.9123	1.0881	4.0094	2.1310	3.4038	2.1327	1.0849	3.6591
H7	4.1817	1.0866	2.1415	2.1415	3.4495	3.4495		1.7488	3.7508	3.7508	2.4477	2.4477	2.4744	2.4744	4.2774	4.2774
H8	3.6024	1.0901	2.1380	2.1380	2.7608	2.7608	1.7488		2.5700	2.5700	2.4553	2.4553	3.0395	3.0395	3.7507	3.7507
H9	2.3967	2.7722	2.1525	3.3869	1.0881	2.9123	3.7508	2.5700		2.7007	2.4757	4.2019	3.0419	4.0356	3.9113	1.7586
H10	2.3967	2.7722	3.3869	2.1525	2.9123	1.0881	3.7508	2.5700	2.7007		4.2019	2.4757	4.0356	3.0419	1.7586	3.9113
H11	3.7139	2.1420	1.0884	3.4628	2.1310	4.0094	2.4477	2.4553	2.4757	4.2019		4.2683	1.7573	3.7688	5.0388	2.4697
H12	3.7139	2.1420	3.4628	1.0884	4.0094	2.1310	2.4477	2.4553	4.2019	2.4757	4.2683		3.7688	1.7573	2.4697	5.0388
H13	2.9365	2.1460	1.0878	2.7886	2.1327	3.4038	2.4744	3.0395	3.0419	4.0356	1.7573	3.7688		2.6042	4.2254	2.4667
H14	2.9365	2.1460	2.7886	1.0878	3.4038	2.1327	2.4744	3.0395	4.0356	3.0419	3.7688	1.7573	2.6042		2.4667	4.2254
H15	2.3402	3.4622	4.0117	2.1569	3.6591	1.0849	4.2774	3.7507	3.9113	1.7586	5.0388	2.4697	4.2254	2.4667		4.5193
H16	2.3402	3.4622	2.1569	4.0117	1.0849	3.6591	4.2774	3.7507	1.7586	3.9113	2.4697	5.0388	2.4667	4.2254	4.5193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.273	S1	C5	H9	109.313
S1	C5	H16	105.380	S1	C6	C4	112.273
S1	C6	H10	109.313	S1	C6	H15	105.380
C2	C3	C5	112.137	C2	C3	H11	109.377
C2	C3	H13	109.731	C2	C4	C6	112.137
C2	C4	H12	109.377	C2	C4	H14	109.731
C3	C2	C4	112.922	C3	C2	H7	109.443
C3	C2	H8	108.969	C3	C5	H9	110.531
C3	C5	H16	111.077	C4	C2	H7	109.443
C4	C2	H8	108.969	C4	C6	H10	110.531
C4	C6	H15	111.077	C5	S1	C6	96.875
C5	C3	H11	108.808	C5	C3	H13	108.978
C6	C4	H12	108.808	C6	C4	H14	108.978
H7	C2	H8	106.913	H9	C5	H16	108.063
H10	C6	H15	108.063	H11	C3	H13	107.702
H12	C4	H14	107.702

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

using model chemistry: MP2=FULL/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=FULL/cc-pVTZ

States and conformations

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