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	hartrees
Energy at 0K	-594.731804
Energy at 298.15K	-594.743956
HF Energy	-594.731804
Nuclear repulsion energy	310.937558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3042	2996	22.34
2	A'	3015	2969	71.34
3	A'	3004	2958	55.64
4	A'	2970	2924	25.06
5	A'	2962	2917	30.07
6	A'	2951	2906	19.75
7	A'	1463	1441	2.95
8	A'	1451	1428	10.00
9	A'	1436	1414	5.55
10	A'	1350	1330	1.52
11	A'	1307	1287	4.52
12	A'	1236	1217	1.71
13	A'	1216	1197	4.64
14	A'	1057	1041	1.82
15	A'	1001	986	0.77
16	A'	961	947	6.42
17	A'	820	807	2.69
18	A'	798	786	1.98
19	A'	628	618	4.03
20	A'	491	483	0.67
21	A'	349	344	0.58
22	A'	337	332	0.05
23	A'	167	164	1.63
24	A"	3044	2997	16.64
25	A"	3006	2960	21.51
26	A"	2971	2925	22.14
27	A"	2963	2917	60.09
28	A"	1443	1421	3.06
29	A"	1433	1411	1.34
30	A"	1352	1331	0.07
31	A"	1342	1321	0.02
32	A"	1267	1248	14.63
33	A"	1264	1244	4.94
34	A"	1136	1119	0.16
35	A"	1080	1063	0.74
36	A"	1060	1044	0.08
37	A"	916	902	0.37
38	A"	890	877	3.78
39	A"	781	769	0.04
40	A"	658	648	0.67
41	A"	396	390	0.12
42	A"	225	221	0.42

Atom	x (Å)	y (Å)	z (Å)
S1	-0.761	-1.312	0.000
C2	0.816	1.521	0.000
C3	0.142	1.011	1.280
C4	0.142	1.011	-1.280
C5	0.142	-0.514	1.379
C6	0.142	-0.514	-1.379
H7	0.820	2.617	0.000
H8	1.870	1.206	0.000
H9	1.169	-0.899	1.395
H10	1.169	-0.899	-1.395
H11	0.663	1.421	2.156
H12	0.663	1.421	-2.156
H13	-0.893	1.371	1.320
H14	-0.893	1.371	-1.320
H15	-0.357	-0.854	-2.290
H16	-0.357	-0.854	2.290

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2423	2.8020	2.8020	1.8315	1.8315	4.2349	3.6410	2.4170	2.4170	3.7608	3.7608	2.9933	2.9933	2.3704	2.3704
C2	3.2423		1.5337	1.5337	2.5486	2.5486	1.0958	1.0996	2.8159	2.8159	2.1636	2.1636	2.1646	2.1646	3.5019	3.5019
C3	2.8020	1.5337		2.5599	1.5280	3.0651	2.1623	2.1586	2.1720	3.4441	1.0982	3.4991	1.0967	2.8216	4.0591	2.1794
C4	2.8020	1.5337	2.5599		3.0651	1.5280	2.1623	2.1586	3.4441	2.1720	3.4991	1.0982	2.8216	1.0967	2.1794	4.0591
C5	1.8315	2.5486	1.5280	3.0651		2.7580	3.4872	2.8002	1.0970	2.9833	2.1487	4.0631	2.1512	3.4509	3.7188	1.0935
C6	1.8315	2.5486	3.0651	1.5280	2.7580		3.4872	2.8002	2.9833	1.0970	4.0631	2.1487	3.4509	2.1512	1.0935	3.7188
H7	4.2349	1.0958	2.1623	2.1623	3.4872	3.4872		1.7588	3.7990	3.7990	2.4703	2.4703	2.4955	2.4955	4.3219	4.3219
H8	3.6410	1.0996	2.1586	2.1586	2.8002	2.8002	1.7588		2.6208	2.6208	2.4799	2.4799	3.0661	3.0661	3.8007	3.8007
H9	2.4170	2.8159	2.1720	3.4441	1.0970	2.9833	3.7990	2.6208		2.7907	2.4936	4.2721	3.0680	4.0964	3.9894	1.7697
H10	2.4170	2.8159	3.4441	2.1720	2.9833	1.0970	3.7990	2.6208	2.7907		4.2721	2.4936	4.0964	3.0680	1.7697	3.9894
H11	3.7608	2.1636	1.0982	3.4991	2.1487	4.0631	2.4703	2.4799	2.4936	4.2721		4.3116	1.7668	3.8085	5.0976	2.4968
H12	3.7608	2.1636	3.4991	1.0982	4.0631	2.1487	2.4703	2.4799	4.2721	2.4936	4.3116		3.8085	1.7668	2.4968	5.0976
H13	2.9933	2.1646	1.0967	2.8216	2.1512	3.4509	2.4955	3.0661	3.0680	4.0964	1.7668	3.8085		2.6400	4.2749	2.4862
H14	2.9933	2.1646	2.8216	1.0967	3.4509	2.1512	2.4955	3.0661	4.0964	3.0680	3.8085	1.7668	2.6400		2.4862	4.2749
H15	2.3704	3.5019	4.0591	2.1794	3.7188	1.0935	4.3219	3.8007	3.9894	1.7697	5.0976	2.4968	4.2749	2.4862		4.5809
H16	2.3704	3.5019	2.1794	4.0591	1.0935	3.7188	4.3219	3.8007	1.7697	3.9894	2.4968	5.0976	2.4862	4.2749	4.5809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.721	S1	C5	H9	108.631
S1	C5	H16	105.472	S1	C6	C4	112.721
S1	C6	H10	108.631	S1	C6	H15	105.472
C2	C3	C5	112.693	C2	C3	H11	109.471
C2	C3	H13	109.637	C2	C4	C6	112.693
C2	C4	H12	109.471	C2	C4	H14	109.637
C3	C2	C4	113.141	C3	C2	H7	109.504
C3	C2	H8	108.999	C3	C5	H9	110.596
C3	C5	H16	111.395	C4	C2	H7	109.504
C4	C2	H8	108.999	C4	C6	H10	110.596
C4	C6	H15	111.395	C5	S1	C6	97.687
C5	C3	H11	108.704	C5	C3	H13	108.975
C6	C4	H12	108.704	C6	C4	H14	108.975
H7	C2	H8	106.474	H9	C5	H16	107.776
H10	C6	H15	107.776	H11	C3	H13	107.207
H12	C4	H14	107.207

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

using model chemistry: B97D3/aug-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	-0.354
2	C	-0.057
3	C	-0.093
4	C	-0.093
5	C	-0.065
6	C	-0.065
7	H	-0.007
8	H	0.139
9	H	0.085
10	H	0.085
11	H	0.040
12	H	0.040
13	H	0.112
14	H	0.112
15	H	0.061
16	H	0.061

	x	y	z	Total
	1.237	1.414	0.000	1.879
CHELPG
AIM
ESP

	x	y	z
x	11.209	0.973	0.000
y	0.973	12.735	0.000
z	0.000	0.000	13.119

<r²>	197.999
(<r²>)^1/2	14.071

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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