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	hartrees
Energy at 0K	-594.639456
Energy at 298.15K	-594.651479
Nuclear repulsion energy	307.071342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3024	3018	23.16
2	A	2994	2988	71.87
3	A	2981	2976	49.46
4	A	2953	2947	25.22
5	A	2940	2934	27.84
6	A	2930	2925	18.62
7	A	1436	1434	2.29
8	A	1422	1419	9.07
9	A	1405	1402	5.66
10	A	1322	1319	1.59
11	A	1278	1275	4.97
12	A	1208	1206	2.80
13	A	1190	1187	4.48
14	A	1035	1033	1.86
15	A	986	984	0.77
16	A	942	940	5.93
17	A	803	801	2.48
18	A	785	784	1.95
19	A	604	603	4.59
20	A	483	482	0.64
21	A	341	340	0.56
22	A	329	328	0.09
23	A	164	164	1.63
24	A	3025	3019	14.09
25	A	2985	2980	17.59
26	A	2954	2948	23.34
27	A	2940	2934	59.57
28	A	1415	1413	2.90
29	A	1402	1399	1.19
30	A	1325	1322	0.12
31	A	1313	1311	0.00
32	A	1238	1235	4.71
33	A	1236	1233	17.14
34	A	1110	1108	0.29
35	A	1060	1058	0.64
36	A	1042	1040	0.22
37	A	900	898	0.71
38	A	873	872	3.51
39	A	765	764	0.08
40	A	634	633	1.12
41	A	387	387	0.08
42	A	223	222	0.36

Atom	x (Å)	y (Å)	z (Å)
S1	-0.767	-1.335	0.000
C2	0.819	1.540	0.000
C3	0.145	1.023	1.294
C4	0.145	1.023	-1.294
C5	0.145	-0.514	1.403
C6	0.145	-0.514	-1.403
H7	0.810	2.646	0.000
H8	1.887	1.235	0.000
H9	1.180	-0.907	1.430
H10	1.180	-0.907	-1.430
H11	0.678	1.437	2.173
H12	0.678	1.437	-2.173
H13	-0.899	1.389	1.343
H14	-0.899	1.389	-1.343
H15	-0.371	-0.851	-2.319
H16	-0.371	-0.851	2.319

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2836	2.8404	2.8404	1.8637	1.8637	4.2824	3.6948	2.4536	2.4536	3.8079	3.8079	3.0405	3.0405	2.4023	2.4023
C2	3.2836		1.5476	1.5476	2.5770	2.5770	1.1066	1.1101	2.8567	2.8567	2.1805	2.1805	2.1857	2.1857	3.5369	3.5369
C3	2.8404	1.5476		2.5874	1.5413	3.1039	2.1793	2.1801	2.1942	3.4952	1.1090	3.5323	1.1071	2.8591	4.1026	2.1977
C4	2.8404	1.5476	2.5874		3.1039	1.5413	2.1793	2.1801	3.4952	2.1942	3.5323	1.1090	2.8591	1.1071	2.1977	4.1026
C5	1.8637	2.5770	1.5413	3.1039		2.8055	3.5210	2.8396	1.1072	3.0417	2.1649	4.1088	2.1718	3.5001	3.7727	1.1043
C6	1.8637	2.5770	3.1039	1.5413	2.8055		3.5210	2.8396	3.0417	1.1072	4.1088	2.1649	3.5001	2.1718	1.1043	3.7727
H7	4.2824	1.1066	2.1793	2.1793	3.5210	3.5210		1.7751	3.8480	3.8480	2.4905	2.4905	2.5102	2.5102	4.3591	4.3591
H8	3.6948	1.1101	2.1801	2.1801	2.8396	2.8396	1.7751		2.6711	2.6711	2.4951	2.4951	3.0962	3.0962	3.8508	3.8508
H9	2.4536	2.8567	2.1942	3.4952	1.1072	3.0417	3.8480	2.6711		2.8609	2.5096	4.3283	3.0985	4.1574	4.0582	1.7884
H10	2.4536	2.8567	3.4952	2.1942	3.0417	1.1072	3.8480	2.6711	2.8609		4.3283	2.5096	4.1574	3.0985	1.7884	4.0582
H11	3.8079	2.1805	1.1090	3.5323	2.1649	4.1088	2.4905	2.4951	2.5096	4.3283		4.3470	1.7830	3.8540	5.1498	2.5213
H12	3.8079	2.1805	3.5323	1.1090	4.1088	2.1649	2.4905	2.4951	4.3283	2.5096	4.3470		3.8540	1.7830	2.5213	5.1498
H13	3.0405	2.1857	1.1071	2.8591	2.1718	3.5001	2.5102	3.0962	3.0985	4.1574	1.7830	3.8540		2.6856	4.3253	2.5001
H14	3.0405	2.1857	2.8591	1.1071	3.5001	2.1718	2.5102	3.0962	4.1574	3.0985	3.8540	1.7830	2.6856		2.5001	4.3253
H15	2.4023	3.5369	4.1026	2.1977	3.7727	1.1043	4.3591	3.8508	4.0582	1.7884	5.1498	2.5213	4.3253	2.5001		4.6386
H16	2.4023	3.5369	2.1977	4.1026	1.1043	3.7727	4.3591	3.8508	1.7884	4.0582	2.5213	5.1498	2.5001	4.3253	4.6386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.721	S1	C5	H9	108.661
S1	C5	H16	105.179	S1	C6	C4	112.721
S1	C6	H10	108.661	S1	C6	H15	105.179
C2	C3	C5	113.079	C2	C3	H11	109.211
C2	C3	H13	109.724	C2	C4	C6	113.079
C2	C4	H12	109.211	C2	C4	H14	109.724
C3	C2	C4	113.423	C3	C2	H7	109.258
C3	C2	H8	109.125	C3	C5	H9	110.817
C3	C5	H16	111.270	C4	C2	H7	109.258
C4	C2	H8	109.125	C4	C6	H10	110.817
C4	C6	H15	111.270	C5	S1	C6	97.640
C5	C3	H11	108.439	C5	C3	H13	109.073
C6	C4	H12	108.439	C6	C4	H14	109.073
H7	C2	H8	106.413	H9	C5	H16	107.928
H10	C6	H15	107.928	H11	C3	H13	107.133
H12	C4	H14	107.133

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

using model chemistry: BLYP/aug-cc-pVDZ

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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Number	Element	Mulliken
1	S	0.242
2	C	0.965
3	C	1.142
4	C	1.142
5	C	0.607
6	C	0.607
7	H	-0.490
8	H	-0.544
9	H	-0.412
10	H	-0.412
11	H	-0.483
12	H	-0.483
13	H	-0.528
14	H	-0.528
15	H	-0.413
16	H	-0.413

	x	y	z
x	11.489	1.067	0.000
y	1.067	13.128	0.000
z	0.000	0.000	13.584

<r²>	202.949
(<r²>)^1/2	14.246

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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