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	hartrees
Energy at 0K	-593.774583
Energy at 298.15K	-593.787032
HF Energy	-592.736482
Nuclear repulsion energy	312.839959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	2981	29.63
2	A	3134	2968	37.98
3	A	3120	2955	29.34
4	A	3076	2913	20.78
5	A	3071	2908	28.76
6	A	3063	2901	19.94
7	A	1535	1453	4.24
8	A	1522	1442	14.79
9	A	1504	1425	11.73
10	A	1410	1336	0.06
11	A	1381	1308	5.30
12	A	1304	1235	0.82
13	A	1277	1210	7.75
14	A	1118	1059	3.77
15	A	1060	1004	0.94
16	A	1001	949	12.19
17	A	852	807	5.32
18	A	845	800	0.53
19	A	693	656	3.20
20	A	515	488	0.94
21	A	373	354	0.16
22	A	350	331	0.08
23	A	190	180	1.81
24	A	3149	2982	5.87
25	A	3128	2962	17.10
26	A	3078	2915	25.24
27	A	3071	2909	37.77
28	A	1513	1433	5.06
29	A	1497	1418	2.36
30	A	1416	1341	0.02
31	A	1395	1321	0.29
32	A	1343	1272	17.13
33	A	1320	1250	1.42
34	A	1198	1135	0.03
35	A	1136	1076	0.61
36	A	1125	1066	0.29
37	A	975	923	0.40
38	A	930	881	4.48
39	A	819	776	0.07
40	A	720	682	0.09
41	A	396	375	0.30
42	A	247	234	0.41

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.505	0.000
C2	0.080	-1.720	0.000
C3	0.388	-0.934	1.274
C4	0.388	-0.934	-1.274
C5	-0.396	0.371	1.356
C6	-0.396	0.371	-1.356
H7	0.652	-2.654	0.000
H8	-0.981	-2.003	0.000
H9	-1.474	0.170	1.355
H10	-1.474	0.170	-1.355
H11	0.150	-1.549	2.151
H12	0.150	-1.549	-2.151
H13	1.459	-0.709	1.317
H14	1.459	-0.709	-1.317
H15	-0.162	0.908	-2.279
H16	-0.162	0.908	2.279

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2260	2.7790	2.7790	1.8117	1.8117	4.2098	3.6434	2.4063	2.4063	3.7382	3.7382	2.9608	2.9608	2.3614	2.3614
C2	3.2260		1.5285	1.5285	2.5365	2.5365	1.0951	1.0981	2.7967	2.7967	2.1586	2.1586	2.1586	2.1586	3.4861	3.4861
C3	2.7790	1.5285		2.5483	1.5242	3.0384	2.1568	2.1546	2.1660	3.4055	1.0969	3.4877	1.0955	2.8129	4.0391	2.1682
C4	2.7790	1.5285	2.5483		3.0384	1.5242	2.1568	2.1546	3.4055	2.1660	3.4877	1.0969	2.8129	1.0955	2.1682	4.0391
C5	1.8117	2.5365	1.5242	3.0384		2.7111	3.4760	2.7957	1.0958	2.9237	2.1481	4.0343	2.1471	3.4280	3.6812	1.0933
C6	1.8117	2.5365	3.0384	1.5242	2.7111		3.4760	2.7957	2.9237	1.0958	4.0343	2.1481	3.4280	2.1471	1.0933	3.6812
H7	4.2098	1.0951	2.1568	2.1568	3.4760	3.4760		1.7572	3.7852	3.7852	2.4694	2.4694	2.4840	2.4840	4.3054	4.3054
H8	3.6434	1.0981	2.1546	2.1546	2.7957	2.7957	1.7572		2.6084	2.6084	2.4721	2.4721	3.0604	3.0604	3.7865	3.7865
H9	2.4063	2.7967	2.1660	3.4055	1.0958	2.9237	3.7852	2.6084		2.7099	2.4948	4.2285	3.0622	4.0639	3.9330	1.7658
H10	2.4063	2.7967	3.4055	2.1660	2.9237	1.0958	3.7852	2.6084	2.7099		4.2285	2.4948	4.0639	3.0622	1.7658	3.9330
H11	3.7382	2.1586	1.0969	3.4877	2.1481	4.0343	2.4694	2.4721	2.4948	4.2285		4.3013	1.7649	3.8006	5.0743	2.4791
H12	3.7382	2.1586	3.4877	1.0969	4.0343	2.1481	2.4694	2.4721	4.2285	2.4948	4.3013		3.8006	1.7649	2.4791	5.0743
H13	2.9608	2.1586	1.0955	2.8129	2.1471	3.4280	2.4840	3.0604	3.0622	4.0639	1.7649	3.8006		2.6340	4.2625	2.4829
H14	2.9608	2.1586	2.8129	1.0955	3.4280	2.1471	2.4840	3.0604	4.0639	3.0622	3.8006	1.7649	2.6340		2.4829	4.2625
H15	2.3614	3.4861	4.0391	2.1682	3.6812	1.0933	4.3054	3.7865	3.9330	1.7658	5.0743	2.4791	4.2625	2.4829		4.5574
H16	2.3614	3.4861	2.1682	4.0391	1.0933	3.6812	4.3054	3.7865	1.7658	3.9330	2.4791	5.0743	2.4829	4.2625	4.5574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.543	S1	C5	H9	109.220
S1	C5	H16	106.096	S1	C6	C4	112.543
S1	C6	H10	109.220	S1	C6	H15	106.096
C2	C3	C5	112.380	C2	C3	H11	109.514
C2	C3	H13	109.598	C2	C4	C6	112.380
C2	C4	H12	109.514	C2	C4	H14	109.598
C3	C2	C4	112.940	C3	C2	H7	109.472
C3	C2	H8	109.132	C3	C5	H9	110.458
C3	C5	H16	110.780	C4	C2	H7	109.472
C4	C2	H8	109.132	C4	C6	H10	110.458
C4	C6	H15	110.780	C5	S1	C6	96.875
C5	C3	H11	108.987	C5	C3	H13	108.996
C6	C4	H12	108.987	C6	C4	H14	108.996
H7	C2	H8	106.487	H9	C5	H16	107.532
H10	C6	H15	107.532	H11	C3	H13	107.228
H12	C4	H14	107.228

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

using model chemistry: MP2=FULL/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=FULL/6-311G*

States and conformations

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