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	hartrees
Energy at 0K	-590.359958
Energy at 298.15K	-590.372407
HF Energy	-589.759727
Nuclear repulsion energy	310.030697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	2981	41.69
2	A	3134	2971	10.91
3	A	3116	2954	24.10
4	A	3081	2921	14.03
5	A	3075	2916	18.93
6	A	3067	2907	14.09
7	A	1584	1502	6.34
8	A	1578	1496	9.96
9	A	1560	1479	9.90
10	A	1435	1361	0.14
11	A	1407	1334	4.12
12	A	1321	1253	2.45
13	A	1300	1233	3.12
14	A	1134	1075	1.67
15	A	1046	991	3.64
16	A	1007	954	7.57
17	A	871	826	3.97
18	A	812	770	2.10
19	A	667	632	3.56
20	A	519	492	0.62
21	A	371	352	0.56
22	A	351	333	0.07
23	A	188	178	1.86
24	A	3144	2980	2.41
25	A	3129	2967	14.79
26	A	3083	2923	24.57
27	A	3075	2915	22.65
28	A	1568	1487	2.62
29	A	1556	1475	1.88
30	A	1438	1363	0.26
31	A	1429	1355	0.08
32	A	1373	1302	15.86
33	A	1347	1277	0.63
34	A	1222	1158	0.00
35	A	1173	1112	1.29
36	A	1086	1030	0.11
37	A	968	918	1.42
38	A	930	881	4.50
39	A	828	785	0.00
40	A	699	662	0.46
41	A	414	392	0.30
42	A	245	233	0.61

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.517	0.000
C2	0.077	-1.740	0.000
C3	0.402	-0.941	1.289
C4	0.402	-0.941	-1.289
C5	-0.408	0.375	1.369
C6	-0.408	0.375	-1.369
H7	0.644	-2.679	0.000
H8	-0.992	-1.997	0.000
H9	-1.482	0.156	1.351
H10	-1.482	0.156	-1.351
H11	0.169	-1.556	2.168
H12	0.169	-1.556	-2.168
H13	1.472	-0.702	1.310
H14	1.472	-0.702	-1.310
H15	-0.180	0.913	-2.295
H16	-0.180	0.913	2.295

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2582	2.8047	2.8047	1.8287	1.8287	4.2455	3.6522	2.4240	2.4240	3.7653	3.7653	2.9681	2.9681	2.3803	2.3803
C2	3.2582		1.5507	1.5507	2.5655	2.5655	1.0972	1.0992	2.8023	2.8023	2.1780	2.1780	2.1767	2.1767	3.5175	3.5175
C3	2.8047	1.5507		2.5774	1.5474	3.0741	2.1771	2.1725	2.1815	3.4241	1.0984	3.5191	1.0964	2.8203	4.0770	2.1885
C4	2.8047	1.5507	2.5774		3.0741	1.5474	2.1771	2.1725	3.4241	2.1815	3.5191	1.0984	2.8203	1.0964	2.1885	4.0770
C5	1.8287	2.5655	1.5474	3.0741		2.7374	3.5083	2.8009	1.0969	2.9327	2.1686	4.0711	2.1674	3.4451	3.7103	1.0955
C6	1.8287	2.5655	3.0741	1.5474	2.7374		3.5083	2.8009	2.9327	1.0969	4.0711	2.1686	3.4451	2.1674	1.0955	3.7103
H7	4.2455	1.0972	2.1771	2.1771	3.5083	3.5083		1.7724	3.7931	3.7931	2.4875	2.4875	2.5113	2.5113	4.3417	4.3417
H8	3.6522	1.0992	2.1725	2.1725	2.8009	2.8009	1.7724		2.5896	2.5896	2.4987	2.4987	3.0761	3.0761	3.7948	3.7948
H9	2.4240	2.8023	2.1815	3.4241	1.0969	2.9327	3.7931	2.5896		2.7024	2.5155	4.2482	3.0768	4.0677	3.9455	1.7780
H10	2.4240	2.8023	3.4241	2.1815	2.9327	1.0969	3.7931	2.5896	2.7024		4.2482	2.5155	4.0677	3.0768	1.7780	3.9455
H11	3.7653	2.1780	1.0984	3.5191	2.1686	4.0711	2.4875	2.4987	2.5155	4.2482		4.3366	1.7787	3.8110	5.1131	2.4972
H12	3.7653	2.1780	3.5191	1.0984	4.0711	2.1686	2.4875	2.4987	4.2482	2.5155	4.3366		3.8110	1.7787	2.4972	5.1131
H13	2.9681	2.1767	1.0964	2.8203	2.1674	3.4451	2.5113	3.0761	3.0768	4.0677	1.7787	3.8110		2.6196	4.2819	2.5118
H14	2.9681	2.1767	2.8203	1.0964	3.4451	2.1674	2.5113	3.0761	4.0677	3.0768	3.8110	1.7787	2.6196		2.5118	4.2819
H15	2.3803	3.5175	4.0770	2.1885	3.7103	1.0955	4.3417	3.7948	3.9455	1.7780	5.1131	2.4972	4.2819	2.5118		4.5907
H16	2.3803	3.5175	2.1885	4.0770	1.0955	3.7103	4.3417	3.7948	1.7780	3.9455	2.4972	5.1131	2.5118	4.2819	4.5907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.083	S1	C5	H9	109.339
S1	C5	H16	106.260	S1	C6	C4	112.083
S1	C6	H10	109.339	S1	C6	H15	106.260
C2	C3	C5	111.805	C2	C3	H11	109.417
C2	C3	H13	109.432	C2	C4	C6	111.805
C2	C4	H12	109.417	C2	C4	H14	109.432
C3	C2	C4	112.416	C3	C2	H7	109.415
C3	C2	H8	108.941	C3	C5	H9	110.002
C3	C5	H16	110.640	C4	C2	H7	109.415
C4	C2	H8	108.941	C4	C6	H10	110.002
C4	C6	H15	110.640	C5	S1	C6	96.915
C5	C3	H11	108.911	C5	C3	H13	108.933
C6	C4	H12	108.911	C6	C4	H14	108.933
H7	C2	H8	107.592	H9	C5	H16	108.388
H10	C6	H15	108.388	H11	C3	H13	108.272
H12	C4	H14	108.272

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

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

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