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	hartrees
Energy at 0K	-591.371721
Energy at 298.15K	-591.384036
HF Energy	-591.371721
Nuclear repulsion energy	308.534379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3053	11.33
2	A'	3126	3012	40.34
3	A'	3108	2994	22.30
4	A'	3096	2982	11.82
5	A'	3063	2950	14.88
6	A'	3052	2940	14.09
7	A'	1542	1485	11.25
8	A'	1533	1477	15.89
9	A'	1515	1460	17.73
10	A'	1409	1358	0.07
11	A'	1373	1322	2.51
12	A'	1292	1245	1.91
13	A'	1273	1226	3.57
14	A'	1098	1058	1.13
15	A'	1052	1014	0.87
16	A'	1001	964	13.72
17	A'	855	823	7.49
18	A'	823	793	2.26
19	A'	633	610	5.59
20	A'	506	488	1.39
21	A'	363	350	0.69
22	A'	335	323	0.22
23	A'	167	161	2.13
24	A"	3169	3053	4.62
25	A"	3118	3004	13.08
26	A"	3097	2984	9.04
27	A"	3061	2949	32.32
28	A"	1524	1468	6.10
29	A"	1511	1455	4.88
30	A"	1415	1363	2.08
31	A"	1406	1354	0.16
32	A"	1332	1283	0.54
33	A"	1326	1277	16.47
34	A"	1203	1159	0.01
35	A"	1148	1106	2.52
36	A"	1108	1067	0.34
37	A"	959	924	1.12
38	A"	925	891	9.44
39	A"	813	783	0.19
40	A"	663	638	1.85
41	A"	405	391	0.21
42	A"	239	230	0.85

Atom	x (Å)	y (Å)	z (Å)
S1	-0.789	-1.314	0.000
C2	0.836	1.510	0.000
C3	0.151	1.014	1.285
C4	0.151	1.014	-1.285
C5	0.151	-0.512	1.396
C6	0.151	-0.512	-1.396
H7	0.839	2.608	0.000
H8	1.886	1.183	0.000
H9	1.179	-0.894	1.415
H10	1.179	-0.894	-1.415
H11	0.680	1.426	2.157
H12	0.680	1.426	-2.157
H13	-0.884	1.377	1.318
H14	-0.884	1.377	-1.318
H15	-0.351	-0.834	-2.313
H16	-0.351	-0.834	2.313

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2585	2.8209	2.8209	1.8647	1.8647	4.2466	3.6596	2.4602	2.4602	3.7835	3.7835	2.9981	2.9981	2.4023	2.4023
C2	3.2585		1.5382	1.5382	2.5504	2.5504	1.0975	1.1004	2.8106	2.8106	2.1639	2.1639	2.1706	2.1706	3.5003	3.5003
C3	2.8209	1.5382		2.5703	1.5297	3.0847	2.1597	2.1656	2.1712	3.4621	1.0990	3.5063	1.0978	2.8246	4.0758	2.1734
C4	2.8209	1.5382	2.5703		3.0847	1.5297	2.1597	2.1656	3.4621	2.1712	3.5063	1.0990	2.8246	1.0978	2.1734	4.0758
C5	1.8647	2.5504	1.5297	3.0847		2.7916	3.4860	2.7980	1.0970	3.0168	2.1473	4.0807	2.1554	3.4644	3.7562	1.0941
C6	1.8647	2.5504	3.0847	1.5297	2.7916		3.4860	2.7980	3.0168	1.0970	4.0807	2.1473	3.4644	2.1554	1.0941	3.7562
H7	4.2466	1.0975	2.1597	2.1597	3.4860	3.4860		1.7682	3.7919	3.7919	2.4645	2.4645	2.4940	2.4940	4.3140	4.3140
H8	3.6596	1.1004	2.1656	2.1656	2.7980	2.7980	1.7682		2.6103	2.6103	2.4831	2.4831	3.0738	3.0738	3.7975	3.7975
H9	2.4602	2.8106	2.1712	3.4621	1.0970	3.0168	3.7919	2.6103		2.8291	2.4862	4.2876	3.0701	4.1086	4.0296	1.7756
H10	2.4602	2.8106	3.4621	2.1712	3.0168	1.0970	3.7919	2.6103	2.8291		4.2876	2.4862	4.1086	3.0701	1.7756	4.0296
H11	3.7835	2.1639	1.0990	3.5063	2.1473	4.0807	2.4645	2.4831	2.4862	4.2876		4.3132	1.7753	3.8102	5.1130	2.4885
H12	3.7835	2.1639	3.5063	1.0990	4.0807	2.1473	2.4645	2.4831	4.2876	2.4862	4.3132		3.8102	1.7753	2.4885	5.1130
H13	2.9981	2.1706	1.0978	2.8246	2.1554	3.4644	2.4940	3.0738	3.0701	4.1086	1.7753	3.8102		2.6351	4.2839	2.4826
H14	2.9981	2.1706	2.8246	1.0978	3.4644	2.1554	2.4940	3.0738	4.1086	3.0701	3.8102	1.7753	2.6351		2.4826	4.2839
H15	2.4023	3.5003	4.0758	2.1734	3.7562	1.0941	4.3140	3.7975	4.0296	1.7756	5.1130	2.4885	4.2839	2.4826		4.6253
H16	2.4023	3.5003	2.1734	4.0758	1.0941	3.7562	4.3140	3.7975	1.7756	4.0296	2.4885	5.1130	2.4826	4.2839	4.6253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.035	S1	C5	H9	109.596
S1	C5	H16	105.594	S1	C6	C4	112.035
S1	C6	H10	109.596	S1	C6	H15	105.594
C2	C3	C5	112.467	C2	C3	H11	109.144
C2	C3	H13	109.729	C2	C4	C6	112.467
C2	C4	H12	109.144	C2	C4	H14	109.729
C3	C2	C4	113.338	C3	C2	H7	108.904
C3	C2	H8	109.191	C3	C5	H9	110.418
C3	C5	H16	110.763	C4	C2	H7	108.904
C4	C2	H8	109.191	C4	C6	H10	110.418
C4	C6	H15	110.763	C5	S1	C6	96.931
C5	C3	H11	108.432	C5	C3	H13	109.128
C6	C4	H12	108.432	C6	C4	H14	109.128
H7	C2	H8	107.126	H9	C5	H16	108.265
H10	C6	H15	108.265	H11	C3	H13	107.824
H12	C4	H14	107.824

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	S	0.256
2	C	-0.417
3	C	-0.426
4	C	-0.426
5	C	-0.670
6	C	-0.670
7	H	0.223
8	H	0.210
9	H	0.245
10	H	0.245
11	H	0.225
12	H	0.225
13	H	0.233
14	H	0.233
15	H	0.257
16	H	0.257

	x	y	z	Total
	1.570	1.626	0.000	2.260
CHELPG
AIM
ESP

	x	y	z
x	8.311	1.161	0.000
y	1.161	9.207	0.000
z	0.000	0.000	10.437

<r²>	199.825
(<r²>)^1/2	14.136

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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