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	hartrees
Energy at 0K	-593.560637
Energy at 298.15K	-593.573073
HF Energy	-592.736465
Nuclear repulsion energy	312.523849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	2989	29.36
2	A'	3131	2975	39.27
3	A'	3117	2962	29.65
4	A'	3073	2920	21.26
5	A'	3068	2915	28.66
6	A'	3060	2908	20.00
7	A'	1534	1457	4.02
8	A'	1521	1446	14.52
9	A'	1503	1429	11.45
10	A'	1408	1338	0.09
11	A'	1379	1310	5.45
12	A'	1302	1237	0.84
13	A'	1276	1212	7.77
14	A'	1116	1061	3.79
15	A'	1057	1004	0.93
16	A'	1000	950	12.03
17	A'	850	808	5.19
18	A'	843	801	0.56
19	A'	692	657	3.25
20	A'	514	488	0.91
21	A'	372	353	0.17
22	A'	349	331	0.08
23	A'	189	180	1.82
24	A"	3146	2990	6.22
25	A"	3125	2969	17.25
26	A"	3075	2923	25.08
27	A"	3068	2915	38.48
28	A"	1512	1437	4.86
29	A"	1497	1422	2.21
30	A"	1414	1344	0.03
31	A"	1393	1324	0.23
32	A"	1341	1274	17.41
33	A"	1318	1252	1.39
34	A"	1196	1136	0.03
35	A"	1134	1077	0.64
36	A"	1122	1067	0.24
37	A"	972	924	0.38
38	A"	929	883	4.49
39	A"	818	777	0.07
40	A"	718	683	0.11
41	A"	395	375	0.30
42	A"	246	233	0.41

Atom	x (Å)	y (Å)	z (Å)
S1	-0.782	-1.287	0.000
C2	0.822	1.512	0.000
C3	0.151	0.999	1.275
C4	0.151	0.999	-1.275
C5	0.151	-0.522	1.357
C6	0.151	-0.522	-1.357
H7	0.814	2.607	0.000
H8	1.877	1.206	0.000
H9	1.176	-0.911	1.356
H10	1.176	-0.911	-1.356
H11	0.676	1.401	2.150
H12	0.676	1.401	-2.150
H13	-0.882	1.361	1.319
H14	-0.882	1.361	-1.319
H15	-0.336	-0.862	-2.275
H16	-0.336	-0.862	2.275

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2262	2.7788	2.7788	1.8162	1.8162	4.2087	3.6448	2.4113	2.4113	3.7385	3.7385	2.9594	2.9594	2.3571	2.3571
C2	3.2262		1.5290	1.5290	2.5361	2.5361	1.0954	1.0985	2.7994	2.7994	2.1580	2.1580	2.1605	2.1605	3.4864	3.4864
C3	2.7788	1.5290		2.5490	1.5238	3.0401	2.1564	2.1554	2.1693	3.4089	1.0972	3.4879	1.0958	2.8149	4.0377	2.1687
C4	2.7788	1.5290	2.5490		3.0401	1.5238	2.1564	2.1554	3.4089	2.1693	3.4879	1.0972	2.8149	1.0958	2.1687	4.0377
C5	1.8162	2.5361	1.5238	3.0401		2.7149	3.4752	2.7942	1.0957	2.9267	2.1458	4.0348	2.1483	3.4316	3.6810	1.0933
C6	1.8162	2.5361	3.0401	1.5238	2.7149		3.4752	2.7942	2.9267	1.0957	4.0348	2.1458	3.4316	2.1483	1.0933	3.6810
H7	4.2087	1.0954	2.1564	2.1564	3.4752	3.4752		1.7592	3.7882	3.7882	2.4692	2.4692	2.4843	2.4843	4.3055	4.3055
H8	3.6448	1.0985	2.1554	2.1554	2.7942	2.7942	1.7592		2.6101	2.6101	2.4707	2.4707	3.0624	3.0624	3.7883	3.7883
H9	2.4113	2.7994	2.1693	3.4089	1.0957	2.9267	3.7882	2.6101		2.7128	2.4955	4.2301	3.0656	4.0685	3.9341	1.7699
H10	2.4113	2.7994	3.4089	2.1693	2.9267	1.0957	3.7882	2.6101	2.7128		4.2301	2.4955	4.0685	3.0656	1.7699	3.9341
H11	3.7385	2.1580	1.0972	3.4879	2.1458	4.0348	2.4692	2.4707	2.4955	4.2301		4.3003	1.7667	3.8031	5.0727	2.4826
H12	3.7385	2.1580	3.4879	1.0972	4.0348	2.1458	2.4692	2.4707	4.2301	2.4955	4.3003		3.8031	1.7667	2.4826	5.0727
H13	2.9594	2.1605	1.0958	2.8149	2.1483	3.4316	2.4843	3.0624	3.0656	4.0685	1.7667	3.8031		2.6375	4.2609	2.4806
H14	2.9594	2.1605	2.8149	1.0958	3.4316	2.1483	2.4843	3.0624	4.0685	3.0656	3.8031	1.7667	2.6375		2.4806	4.2609
H15	2.3571	3.4864	4.0377	2.1687	3.6810	1.0933	4.3055	3.7883	3.9341	1.7699	5.0727	2.4826	4.2609	2.4806		4.5504
H16	2.3571	3.4864	2.1687	4.0377	1.0933	3.6810	4.3055	3.7883	1.7699	3.9341	2.4826	5.0727	2.4806	4.2609	4.5504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.311	S1	C5	H9	109.293
S1	C5	H16	105.513	S1	C6	C4	112.311
S1	C6	H10	109.293	S1	C6	H15	105.513
C2	C3	C5	112.351	C2	C3	H11	109.416
C2	C3	H13	109.693	C2	C4	C6	112.351
C2	C4	H12	109.416	C2	C4	H14	109.693
C3	C2	C4	112.939	C3	C2	H7	109.400
C3	C2	H8	109.142	C3	C5	H9	110.751
C3	C5	H16	110.853	C4	C2	H7	109.400
C4	C2	H8	109.142	C4	C6	H10	110.751
C4	C6	H15	110.853	C5	S1	C6	96.736
C5	C3	H11	108.818	C5	C3	H13	109.093
C6	C4	H12	108.818	C6	C4	H14	109.093
H7	C2	H8	106.619	H9	C5	H16	107.902
H10	C6	H15	107.902	H11	C3	H13	107.338
H12	C4	H14	107.338

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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