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	hartrees
Energy at 0K	-594.349201
Energy at 298.15K	-594.361311
Nuclear repulsion energy	309.997970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3031	2999	23.68
2	A	3004	2973	70.08
3	A	2993	2962	50.88
4	A	2959	2928	25.94
5	A	2951	2920	29.77
6	A	2940	2909	20.24
7	A	1455	1440	5.21
8	A	1441	1426	13.36
9	A	1429	1414	10.83
10	A	1341	1327	0.58
11	A	1307	1293	5.83
12	A	1237	1224	1.42
13	A	1214	1201	8.39
14	A	1055	1044	4.13
15	A	1008	997	1.17
16	A	955	945	10.08
17	A	814	805	5.50
18	A	805	797	1.00
19	A	637	631	4.65
20	A	484	479	1.08
21	A	348	344	0.41
22	A	334	330	0.12
23	A	171	170	1.81
24	A	3032	3000	13.99
25	A	2996	2965	20.10
26	A	2960	2929	21.83
27	A	2951	2921	53.12
28	A	1432	1418	6.11
29	A	1425	1410	1.90
30	A	1346	1332	0.04
31	A	1331	1317	0.10
32	A	1264	1251	17.58
33	A	1260	1247	2.71
34	A	1136	1125	0.19
35	A	1080	1069	0.75
36	A	1068	1056	0.42
37	A	923	913	0.74
38	A	886	876	4.56
39	A	775	767	0.10
40	A	665	658	0.35
41	A	389	385	0.21
42	A	227	225	0.48

Atom	x (Å)	y (Å)	z (Å)
S1	-0.764	-1.316	0.000
C2	0.813	1.528	0.000
C3	0.145	1.012	1.283
C4	0.145	1.012	-1.283
C5	0.145	-0.515	1.380
C6	0.145	-0.515	-1.380
H7	0.807	2.631	0.000
H8	1.879	1.228	0.000
H9	1.176	-0.908	1.402
H10	1.176	-0.908	-1.402
H11	0.669	1.425	2.164
H12	0.669	1.425	-2.164
H13	-0.897	1.374	1.332
H14	-0.897	1.374	-1.332
H15	-0.357	-0.858	-2.297
H16	-0.357	-0.858	2.297

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2523	2.8087	2.8087	1.8360	1.8360	4.2483	3.6685	2.4283	2.4283	3.7745	3.7745	3.0045	3.0045	2.3774	2.3774
C2	3.2523		1.5361	1.5361	2.5548	2.5548	1.1031	1.1070	2.8342	2.8342	2.1717	2.1717	2.1731	2.1731	3.5133	3.5133
C3	2.8087	1.5361		2.5657	1.5300	3.0694	2.1697	2.1679	2.1827	3.4579	1.1054	3.5111	1.1040	2.8377	4.0701	2.1858
C4	2.8087	1.5361	2.5657		3.0694	1.5300	2.1697	2.1679	3.4579	2.1827	3.5111	1.1054	2.8377	1.1040	2.1858	4.0701
C5	1.8360	2.5548	1.5300	3.0694		2.7596	3.4990	2.8197	1.1040	2.9925	2.1570	4.0741	2.1581	3.4652	3.7270	1.1006
C6	1.8360	2.5548	3.0694	1.5300	2.7596		3.4990	2.8197	2.9925	1.1040	4.0741	2.1570	3.4652	2.1581	1.1006	3.7270
H7	4.2483	1.1031	2.1697	2.1697	3.4990	3.4990		1.7657	3.8248	3.8248	2.4819	2.4819	2.5015	2.5015	4.3371	4.3371
H8	3.6685	1.1070	2.1679	2.1679	2.8197	2.8197	1.7657		2.6500	2.6500	2.4875	2.4875	3.0823	3.0823	3.8250	3.8250
H9	2.4283	2.8342	2.1827	3.4579	1.1040	2.9925	3.8248	2.6500		2.8035	2.5062	4.2914	3.0842	4.1206	4.0046	1.7765
H10	2.4283	2.8342	3.4579	2.1827	2.9925	1.1040	3.8248	2.6500	2.8035		4.2914	2.5062	4.1206	3.0842	1.7765	4.0046
H11	3.7745	2.1717	1.1054	3.5111	2.1570	4.0741	2.4819	2.4875	2.5062	4.2914		4.3287	1.7739	3.8310	5.1156	2.5063
H12	3.7745	2.1717	3.5111	1.1054	4.0741	2.1570	2.4819	2.4875	4.2914	2.5062	4.3287		3.8310	1.7739	2.5063	5.1156
H13	3.0045	2.1731	1.1040	2.8377	2.1581	3.4652	2.5015	3.0823	3.0842	4.1206	1.7739	3.8310		2.6635	4.2947	2.4915
H14	3.0045	2.1731	2.8377	1.1040	3.4652	2.1581	2.5015	3.0823	4.1206	3.0842	3.8310	1.7739	2.6635		2.4915	4.2947
H15	2.3774	3.5133	4.0701	2.1858	3.7270	1.1006	4.3371	3.8250	4.0046	1.7765	5.1156	2.5063	4.2947	2.4915		4.5945
H16	2.3774	3.5133	2.1858	4.0701	1.1006	3.7270	4.3371	3.8250	1.7765	4.0046	2.5063	5.1156	2.4915	4.2947	4.5945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.801	S1	C5	H9	108.802
S1	C5	H16	105.353	S1	C6	C4	112.801
S1	C6	H10	108.802	S1	C6	H15	105.353
C2	C3	C5	112.863	C2	C3	H11	109.519
C2	C3	H13	109.710	C2	C4	C6	112.863
C2	C4	H12	109.519	C2	C4	H14	109.710
C3	C2	C4	113.261	C3	C2	H7	109.499
C3	C2	H8	109.135	C3	C5	H9	110.883
C3	C5	H16	111.339	C4	C2	H7	109.499
C4	C2	H8	109.135	C4	C6	H10	110.883
C4	C6	H15	111.339	C5	S1	C6	97.445
C5	C3	H11	108.796	C5	C3	H13	108.956
C6	C4	H12	108.796	C6	C4	H14	108.956
H7	C2	H8	106.057	H9	C5	H16	107.373
H10	C6	H15	107.373	H11	C3	H13	106.812
H12	C4	H14	106.812

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	S	0.124
2	C	-0.421
3	C	-0.401
4	C	-0.401
5	C	-0.598
6	C	-0.598
7	H	0.220
8	H	0.207
9	H	0.239
10	H	0.239
11	H	0.216
12	H	0.216
13	H	0.228
14	H	0.228
15	H	0.251
16	H	0.251

	x	y	z	Total
	1.300	1.455	0.000	1.951
CHELPG
AIM
ESP

	x	y	z
x	9.762	1.260	0.000
y	1.260	11.258	0.000
z	0.000	0.000	11.934

<r²>	199.189
(<r²>)^1/2	14.113

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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