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	hartrees
Energy at 0K	-594.489701
Energy at 298.15K	-594.502025
HF Energy	-594.489701
Nuclear repulsion energy	313.056634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	2991	17.48
2	A'	3086	2966	53.92
3	A'	3076	2957	45.15
4	A'	3040	2922	20.05
5	A'	3033	2915	22.75
6	A'	3019	2902	19.29
7	A'	1487	1429	3.52
8	A'	1474	1417	12.67
9	A'	1460	1403	8.63
10	A'	1383	1329	0.41
11	A'	1335	1283	2.57
12	A'	1267	1218	0.58
13	A'	1242	1194	4.90
14	A'	1081	1039	1.61
15	A'	1038	998	0.54
16	A'	984	946	7.76
17	A'	838	806	5.09
18	A'	831	799	0.16
19	A'	673	647	3.22
20	A'	495	476	0.70
21	A'	357	343	0.68
22	A'	343	330	0.02
23	A'	175	169	1.86
24	A"	3113	2992	10.05
25	A"	3078	2958	21.02
26	A"	3042	2924	13.77
27	A"	3034	2916	47.19
28	A"	1467	1410	5.12
29	A"	1457	1400	1.60
30	A"	1387	1333	0.00
31	A"	1371	1317	0.17
32	A"	1297	1247	11.10
33	A"	1289	1239	6.46
34	A"	1165	1119	0.09
35	A"	1110	1066	0.16
36	A"	1093	1050	0.57
37	A"	952	915	0.92
38	A"	912	877	3.50
39	A"	798	767	0.03
40	A"	704	677	0.15
41	A"	402	386	0.18
42	A"	233	224	0.49

Atom	x (Å)	y (Å)	z (Å)
S1	-0.753	-1.300	0.000
C2	0.809	1.512	0.000
C3	0.141	1.003	1.272
C4	0.141	1.003	-1.272
C5	0.141	-0.514	1.367
C6	0.141	-0.514	-1.367
H7	0.805	2.605	0.000
H8	1.861	1.205	0.000
H9	1.164	-0.899	1.391
H10	1.164	-0.899	-1.391
H11	0.663	1.409	2.144
H12	0.663	1.409	-2.144
H13	-0.891	1.362	1.315
H14	-0.891	1.362	-1.315
H15	-0.362	-0.851	-2.273
H16	-0.362	-0.851	2.273

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2167	2.7786	2.7786	1.8123	1.8123	4.2035	3.6205	2.4027	2.4027	3.7338	3.7338	2.9719	2.9719	2.3501	2.3501
C2	3.2167		1.5245	1.5245	2.5337	2.5337	1.0925	1.0958	2.8065	2.8065	2.1517	2.1517	2.1545	2.1545	3.4820	3.4820
C3	2.7786	1.5245		2.5444	1.5201	3.0439	2.1503	2.1489	2.1632	3.4293	1.0944	3.4799	1.0933	2.8085	4.0326	2.1664
C4	2.7786	1.5245	2.5444		3.0439	1.5201	2.1503	2.1489	3.4293	2.1632	3.4799	1.0944	2.8085	1.0933	2.1664	4.0326
C5	1.8123	2.5337	1.5201	3.0439		2.7333	3.4691	2.7896	1.0934	2.9668	2.1393	4.0371	2.1417	3.4316	3.6901	1.0903
C6	1.8123	2.5337	3.0439	1.5201	2.7333		3.4691	2.7896	2.9668	1.0934	4.0371	2.1393	3.4316	2.1417	1.0903	3.6901
H7	4.2035	1.0925	2.1503	2.1503	3.4691	3.4691		1.7536	3.7871	3.7871	2.4590	2.4590	2.4795	2.4795	4.2977	4.2977
H8	3.6205	1.0958	2.1489	2.1489	2.7896	2.7896	1.7536		2.6171	2.6171	2.4649	2.4649	3.0540	3.0540	3.7866	3.7866
H9	2.4027	2.8065	2.1632	3.4293	1.0934	2.9668	3.7871	2.6171		2.7828	2.4793	4.2522	3.0563	4.0817	3.9702	1.7634
H10	2.4027	2.8065	3.4293	2.1632	2.9668	1.0934	3.7871	2.6171	2.7828		4.2522	2.4793	4.0817	3.0563	1.7634	3.9702
H11	3.7338	2.1517	1.0944	3.4799	2.1393	4.0371	2.4590	2.4649	2.4793	4.2522		4.2886	1.7616	3.7925	5.0671	2.4851
H12	3.7338	2.1517	3.4799	1.0944	4.0371	2.1393	2.4590	2.4649	4.2522	2.4793	4.2886		3.7925	1.7616	2.4851	5.0671
H13	2.9719	2.1545	1.0933	2.8085	2.1417	3.4316	2.4795	3.0540	3.0563	4.0817	1.7616	3.7925		2.6302	4.2491	2.4688
H14	2.9719	2.1545	2.8085	1.0933	3.4316	2.1417	2.4795	3.0540	4.0817	3.0563	3.7925	1.7616	2.6302		2.4688	4.2491
H15	2.3501	3.4820	4.0326	2.1664	3.6901	1.0903	4.2977	3.7866	3.9702	1.7634	5.0671	2.4851	4.2491	2.4688		4.5469
H16	2.3501	3.4820	2.1664	4.0326	1.0903	3.6901	4.2977	3.7866	1.7634	3.9702	2.4851	5.0671	2.4688	4.2491	4.5469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.686	S1	C5	H9	109.039
S1	C5	H16	105.401	S1	C6	C4	112.686
S1	C6	H10	109.039	S1	C6	H15	105.401
C2	C3	C5	112.652	C2	C3	H11	109.395
C2	C3	H13	109.681	C2	C4	C6	112.652
C2	C4	H12	109.395	C2	C4	H14	109.681
C3	C2	C4	113.129	C3	C2	H7	109.394
C3	C2	H8	109.095	C3	C5	H9	110.663
C3	C5	H16	111.101	C4	C2	H7	109.394
C4	C2	H8	109.095	C4	C6	H10	110.663
C4	C6	H15	111.101	C5	S1	C6	97.891
C5	C3	H11	108.719	C5	C3	H13	108.978
C6	C4	H12	108.719	C6	C4	H14	108.978
H7	C2	H8	106.520	H9	C5	H16	107.703
H10	C6	H15	107.703	H11	C3	H13	107.266
H12	C4	H14	107.266

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.118
2	C	-0.177
3	C	-0.166
4	C	-0.166
5	C	-0.179
6	C	-0.179
7	H	0.098
8	H	0.083
9	H	0.101
10	H	0.101
11	H	0.096
12	H	0.096
13	H	0.094
14	H	0.094
15	H	0.111
16	H	0.111

	x	y	z	Total
	1.228	1.379	0.000	1.847
CHELPG
AIM
ESP

	x	y	z
x	9.893	1.053	0.000
y	1.053	11.286	0.000
z	0.000	0.000	12.098

<r²>	195.422
(<r²>)^1/2	13.979

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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