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	hartrees
Energy at 0K	-593.513024
Energy at 298.15K	-593.525491
HF Energy	-592.680795
Nuclear repulsion energy	311.710148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	2978	18.28
2	A	3146	2953	50.26
3	A	3134	2942	35.32
4	A	3107	2916	18.22
5	A	3093	2903	18.37
6	A	3080	2891	18.78
7	A	1562	1466	1.86
8	A	1549	1454	11.64
9	A	1534	1440	9.02
10	A	1439	1351	0.41
11	A	1398	1312	5.80
12	A	1317	1236	0.47
13	A	1290	1211	6.64
14	A	1132	1063	2.62
15	A	1068	1003	0.48
16	A	1017	955	9.22
17	A	866	813	4.08
18	A	853	801	0.88
19	A	694	651	2.73
20	A	519	487	0.44
21	A	372	349	0.41
22	A	357	335	0.09
23	A	188	177	1.98
24	A	3174	2979	9.94
25	A	3140	2947	19.72
26	A	3109	2918	15.68
27	A	3092	2903	36.34
28	A	1542	1448	3.44
29	A	1529	1435	0.79
30	A	1444	1355	0.15
31	A	1419	1332	0.28
32	A	1363	1279	16.84
33	A	1331	1250	2.41
34	A	1214	1140	0.00
35	A	1145	1075	0.54
36	A	1134	1064	0.18
37	A	981	921	0.12
38	A	948	890	3.51
39	A	833	781	0.11
40	A	726	682	0.18
41	A	406	381	0.28
42	A	245	230	0.43

Atom	x (Å)	y (Å)	z (Å)
S1	-0.764	-1.303	0.000
C2	0.816	1.521	0.000
C3	0.144	1.007	1.278
C4	0.144	1.007	-1.278
C5	0.144	-0.519	1.369
C6	0.144	-0.519	-1.369
H7	0.811	2.617	0.000
H8	1.871	1.212	0.000
H9	1.172	-0.899	1.384
H10	1.172	-0.899	-1.384
H11	0.664	1.413	2.154
H12	0.664	1.413	-2.154
H13	-0.891	1.367	1.319
H14	-0.891	1.367	-1.319
H15	-0.345	-0.854	-2.288
H16	-0.345	-0.854	2.288

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2361	2.7919	2.7919	1.8202	1.8202	4.2247	3.6436	2.4143	2.4143	3.7502	3.7502	2.9813	2.9813	2.3694	2.3694
C2	3.2361		1.5325	1.5325	2.5466	2.5466	1.0961	1.0993	2.8104	2.8104	2.1624	2.1624	2.1626	2.1626	3.4955	3.4955
C3	2.7919	1.5325		2.5558	1.5286	3.0549	2.1609	2.1583	2.1682	3.4316	1.0975	3.4952	1.0966	2.8188	4.0516	2.1725
C4	2.7919	1.5325	2.5558		3.0549	1.5286	2.1609	2.1583	3.4316	2.1682	3.4952	1.0975	2.8188	1.0966	2.1725	4.0516
C5	1.8202	2.5466	1.5286	3.0549		2.7371	3.4859	2.8027	1.0963	2.9628	2.1502	4.0518	2.1521	3.4429	3.7042	1.0936
C6	1.8202	2.5466	3.0549	1.5286	2.7371		3.4859	2.8027	2.9628	1.0963	4.0518	2.1502	3.4429	2.1521	1.0936	3.7042
H7	4.2247	1.0961	2.1609	2.1609	3.4859	3.4859		1.7595	3.7958	3.7958	2.4720	2.4720	2.4894	2.4894	4.3142	4.3142
H8	3.6436	1.0993	2.1583	2.1583	2.8027	2.8027	1.7595		2.6199	2.6199	2.4775	2.4775	3.0648	3.0648	3.7965	3.7965
H9	2.4143	2.8104	2.1682	3.4316	1.0963	2.9628	3.7958	2.6199		2.7680	2.4900	4.2576	3.0655	4.0866	3.9732	1.7663
H10	2.4143	2.8104	3.4316	2.1682	2.9628	1.0963	3.7958	2.6199	2.7680		4.2576	2.4900	4.0866	3.0655	1.7663	3.9732
H11	3.7502	2.1624	1.0975	3.4952	2.1502	4.0518	2.4720	2.4775	2.4900	4.2576		4.3088	1.7659	3.8061	5.0885	2.4849
H12	3.7502	2.1624	3.4952	1.0975	4.0518	2.1502	2.4720	2.4775	4.2576	2.4900	4.3088		3.8061	1.7659	2.4849	5.0885
H13	2.9813	2.1626	1.0966	2.8188	2.1521	3.4429	2.4894	3.0648	3.0655	4.0866	1.7659	3.8061		2.6384	4.2711	2.4836
H14	2.9813	2.1626	2.8188	1.0966	3.4429	2.1521	2.4894	3.0648	4.0866	3.0655	3.8061	1.7659	2.6384		2.4836	4.2711
H15	2.3694	3.4955	4.0516	2.1725	3.7042	1.0936	4.3142	3.7965	3.9732	1.7663	5.0885	2.4849	4.2711	2.4836		4.5762
H16	2.3694	3.4955	2.1725	4.0516	1.0936	3.7042	4.3142	3.7965	1.7663	3.9732	2.4849	5.0885	2.4836	4.2711	4.5762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.673	S1	C5	H9	109.224
S1	C5	H16	106.114	S1	C6	C4	112.673
S1	C6	H10	109.224	S1	C6	H15	106.114
C2	C3	C5	112.595	C2	C3	H11	109.502
C2	C3	H13	109.568	C2	C4	C6	112.595
C2	C4	H12	109.502	C2	C4	H14	109.568
C3	C2	C4	112.997	C3	C2	H7	109.470
C3	C2	H8	109.079	C3	C5	H9	110.299
C3	C5	H16	110.795	C4	C2	H7	109.470
C4	C2	H8	109.079	C4	C6	H10	110.299
C4	C6	H15	110.795	C5	S1	C6	97.507
C5	C3	H11	108.818	C5	C3	H13	109.017
C6	C4	H12	108.818	C6	C4	H14	109.017
H7	C2	H8	106.539	H9	C5	H16	107.528
H10	C6	H15	107.528	H11	C3	H13	107.190
H12	C4	H14	107.190

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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