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	hartrees
Energy at 0K	-43.942161
Energy at 298.15K	-43.954497
HF Energy	-43.202447
Nuclear repulsion energy	135.751659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3008	65.37
2	A	3157	2997	35.41
3	A	3142	2983	28.07
4	A	3088	2932	26.33
5	A	3082	2926	44.16
6	A	3073	2917	24.26
7	A	1523	1446	3.06
8	A	1508	1431	11.90
9	A	1499	1423	10.31
10	A	1409	1337	0.21
11	A	1371	1301	6.43
12	A	1295	1229	0.95
13	A	1264	1200	6.08
14	A	1109	1052	1.93
15	A	1052	999	0.79
16	A	996	945	12.10
17	A	844	801	5.90
18	A	838	795	0.27
19	A	686	651	3.57
20	A	506	480	0.59
21	A	364	345	0.27
22	A	340	323	0.21
23	A	183	173	2.17
24	A	3170	3009	3.70
25	A	3151	2992	16.20
26	A	3091	2935	52.13
27	A	3079	2923	40.08
28	A	1503	1427	4.18
29	A	1493	1417	0.09
30	A	1423	1351	0.02
31	A	1389	1319	0.00
32	A	1329	1262	20.30
33	A	1311	1244	1.17
34	A	1193	1132	0.03
35	A	1127	1070	0.18
36	A	1117	1060	0.34
37	A	966	917	0.68
38	A	915	869	7.02
39	A	812	770	0.02
40	A	716	680	0.17
41	A	398	378	0.31
42	A	240	228	0.53

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.522	0.000
C2	0.075	-1.738	0.000
C3	0.397	-0.945	1.288
C4	0.397	-0.945	-1.288
C5	-0.402	0.374	1.373
C6	-0.402	0.374	-1.373
H7	0.655	-2.681	0.000
H8	-0.999	-2.012	0.000
H9	-1.489	0.168	1.366
H10	-1.489	0.168	-1.366
H11	0.148	-1.566	2.171
H12	0.148	-1.566	-2.171
H13	1.478	-0.716	1.326
H14	1.478	-0.716	-1.326
H15	-0.160	0.919	-2.303
H16	-0.160	0.919	2.303

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2611	2.8108	2.8108	1.8338	1.8338	4.2536	3.6728	2.4329	2.4329	3.7778	3.7778	2.9922	2.9922	2.3858	2.3858
C2	3.2611		1.5467	1.5467	2.5642	2.5642	1.1066	1.1082	2.8186	2.8186	2.1790	2.1790	2.1842	2.1842	3.5243	3.5243
C3	2.8108	1.5467		2.5757	1.5446	3.0752	2.1770	2.1788	2.1911	3.4407	1.1084	3.5230	1.1053	2.8376	4.0838	2.1943
C4	2.8108	1.5467	2.5757		3.0752	1.5446	2.1770	2.1788	3.4407	2.1911	3.5230	1.1084	2.8376	1.1053	2.1943	4.0838
C5	1.8338	2.5642	1.5446	3.0752		2.7453	3.5122	2.8172	1.1066	2.9539	2.1691	4.0773	2.1741	3.4651	3.7235	1.1048
C6	1.8338	2.5642	3.0752	1.5446	2.7453		3.5122	2.8172	2.9539	1.1066	4.0773	2.1691	3.4651	2.1741	1.1048	3.7235
H7	4.2536	1.1066	2.1770	2.1770	3.5122	3.5122		1.7835	3.8177	3.8177	2.4925	2.4925	2.5090	2.5090	4.3506	4.3506
H8	3.6728	1.1082	2.1788	2.1788	2.8172	2.8172	1.7835		2.6189	2.6189	2.4952	2.4952	3.0939	3.0939	3.8211	3.8211
H9	2.4329	2.8186	2.1911	3.4407	1.1066	2.9539	3.8177	2.6189		2.7324	2.5162	4.2656	3.0962	4.1027	3.9740	1.7912
H10	2.4329	2.8186	3.4407	2.1911	2.9539	1.1066	3.8177	2.6189	2.7324		4.2656	2.5162	4.1027	3.0962	1.7912	3.9740
H11	3.7778	2.1790	1.1084	3.5230	2.1691	4.0773	2.4925	2.4952	2.5162	4.2656		4.3419	1.7906	3.8367	5.1270	2.5079
H12	3.7778	2.1790	3.5230	1.1084	4.0773	2.1691	2.4925	2.4952	4.2656	2.5162	4.3419		3.8367	1.7906	2.5079	5.1270
H13	2.9922	2.1842	1.1053	2.8376	2.1741	3.4651	2.5090	3.0939	3.0962	4.1027	1.7906	3.8367		2.6519	4.3043	2.5127
H14	2.9922	2.1842	2.8376	1.1053	3.4651	2.1741	2.5090	3.0939	4.1027	3.0962	3.8367	1.7906	2.6519		2.5127	4.3043
H15	2.3858	3.5243	4.0838	2.1943	3.7235	1.1048	4.3506	3.8211	3.9740	1.7912	5.1270	2.5079	4.3043	2.5127		4.6056
H16	2.3858	3.5243	2.1943	4.0838	1.1048	3.7235	4.3506	3.8211	1.7912	3.9740	2.5079	5.1270	2.5127	4.3043	4.6056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.327	S1	C5	H9	109.152
S1	C5	H16	105.876	S1	C6	C4	112.327
S1	C6	H10	109.152	S1	C6	H15	105.876
C2	C3	C5	112.093	C2	C3	H11	109.194
C2	C3	H13	109.776	C2	C4	C6	112.093
C2	C4	H12	109.194	C2	C4	H14	109.776
C3	C2	C4	112.745	C3	C2	H7	109.146
C3	C2	H8	109.193	C3	C5	H9	110.382
C3	C5	H16	110.738	C4	C2	H7	109.146
C4	C2	H8	109.193	C4	C6	H10	110.382
C4	C6	H15	110.738	C5	S1	C6	96.924
C5	C3	H11	108.576	C5	C3	H13	109.134
C6	C4	H12	108.576	C6	C4	H14	109.134
H7	C2	H8	107.269	H9	C5	H16	108.189
H10	C6	H15	108.189	H11	C3	H13	107.973
H12	C4	H14	107.973

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

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