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	hartrees
Energy at 0K	-591.731911
Energy at 298.15K	-591.744156
Nuclear repulsion energy	306.414138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3037	15.86
2	A	3101	2992	56.48
3	A	3084	2976	9.56
4	A	3077	2969	23.83
5	A	3042	2935	20.17
6	A	3032	2926	10.13
7	A	1551	1497	7.97
8	A	1541	1487	10.70
9	A	1525	1472	12.47
10	A	1410	1361	0.24
11	A	1371	1323	3.96
12	A	1285	1240	4.09
13	A	1266	1222	2.53
14	A	1090	1052	1.20
15	A	1031	995	1.74
16	A	990	955	10.85
17	A	854	825	5.58
18	A	802	774	2.65
19	A	603	582	5.84
20	A	506	488	1.32
21	A	359	346	0.59
22	A	332	321	0.26
23	A	168	162	2.19
24	A	3147	3037	6.36
25	A	3095	2986	18.47
26	A	3080	2972	6.53
27	A	3038	2931	38.75
28	A	1532	1479	3.77
29	A	1522	1469	2.66
30	A	1418	1368	0.79
31	A	1406	1357	0.06
32	A	1328	1281	7.88
33	A	1323	1277	14.41
34	A	1198	1156	0.04
35	A	1144	1104	2.30
36	A	1079	1041	0.09
37	A	942	909	0.03
38	A	915	883	9.20
39	A	810	781	0.14
40	A	634	612	2.86
41	A	402	387	0.13
42	A	237	228	0.70

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.554	0.000
C2	0.062	-1.735	0.000
C3	0.401	-0.953	1.291
C4	0.401	-0.953	-1.291
C5	-0.404	0.347	1.419
C6	-0.404	0.347	-1.419
H7	0.616	-2.682	0.000
H8	-1.009	-1.982	0.000
H9	-1.480	0.153	1.401
H10	-1.480	0.153	-1.401
H11	0.183	-1.587	2.162
H12	0.183	-1.587	-2.162
H13	1.471	-0.716	1.307
H14	1.471	-0.716	-1.307
H15	-0.151	0.893	-2.331
H16	-0.151	0.893	2.331

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2894	2.8485	2.8485	1.9065	1.9065	4.2805	3.6768	2.4725	2.4725	3.8175	3.8175	3.0045	3.0045	2.4273	2.4273
C2	3.2894		1.5465	1.5465	2.5621	2.5621	1.0968	1.0992	2.8118	2.8118	2.1702	2.1702	2.1751	2.1751	3.5187	3.5187
C3	2.8485	1.5465		2.5816	1.5344	3.1116	2.1680	2.1706	2.1854	3.4651	1.0990	3.5171	1.0963	2.8195	4.1021	2.1895
C4	2.8485	1.5465	2.5816		3.1116	1.5344	2.1680	2.1706	3.4651	2.1854	3.5171	1.0990	2.8195	1.0963	2.1895	4.1021
C5	1.9065	2.5621	1.5344	3.1116		2.8385	3.4966	2.7932	1.0937	3.0244	2.1530	4.1119	2.1583	3.4753	3.7978	1.0921
C6	1.9065	2.5621	3.1116	1.5344	2.8385		3.4966	2.7932	3.0244	1.0937	4.1119	2.1530	3.4753	2.1583	1.0921	3.7978
H7	4.2805	1.0968	2.1680	2.1680	3.4966	3.4966		1.7687	3.7938	3.7938	2.4616	2.4616	2.5109	2.5109	4.3356	4.3356
H8	3.6768	1.0992	2.1706	2.1706	2.7932	2.7932	1.7687		2.5966	2.5966	2.5000	2.5000	3.0758	3.0758	3.7986	3.7986
H9	2.4725	2.8118	2.1854	3.4651	1.0937	3.0244	3.7938	2.5966		2.8010	2.5249	4.2995	3.0784	4.0985	4.0292	1.7827
H10	2.4725	2.8118	3.4651	2.1854	3.0244	1.0937	3.7938	2.5966	2.8010		4.2995	2.5249	4.0985	3.0784	1.7827	4.0292
H11	3.8175	2.1702	1.0990	3.5171	2.1530	4.1119	2.4616	2.5000	2.5249	4.2995		4.3237	1.7744	3.8014	5.1423	2.5078
H12	3.8175	2.1702	3.5171	1.0990	4.1119	2.1530	2.4616	2.5000	4.2995	2.5249	4.3237		3.8014	1.7744	2.5078	5.1423
H13	3.0045	2.1751	1.0963	2.8195	2.1583	3.4753	2.5109	3.0758	3.0784	4.0985	1.7744	3.8014		2.6139	4.2957	2.5037
H14	3.0045	2.1751	2.8195	1.0963	3.4753	2.1583	2.5109	3.0758	4.0985	3.0784	3.8014	1.7744	2.6139		2.5037	4.2957
H15	2.4273	3.5187	4.1021	2.1895	3.7978	1.0921	4.3356	3.7986	4.0292	1.7827	5.1423	2.5078	4.2957	2.5037		4.6613
H16	2.4273	3.5187	2.1895	4.1021	1.0921	3.7978	4.3356	3.7986	1.7827	4.0292	2.5078	5.1423	2.5037	4.2957	4.6613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	111.293	S1	C5	H9	107.910
S1	C5	H16	104.814	S1	C6	C4	111.293
S1	C6	H10	107.910	S1	C6	H15	104.814
C2	C3	C5	112.528	C2	C3	H11	109.067
C2	C3	H13	109.600	C2	C4	C6	112.528
C2	C4	H12	109.067	C2	C4	H14	109.600
C3	C2	C4	113.159	C3	C2	H7	109.023
C3	C2	H8	109.084	C3	C5	H9	111.412
C3	C5	H16	111.842	C4	C2	H7	109.023
C4	C2	H8	109.084	C4	C6	H10	111.412
C4	C6	H15	111.842	C5	S1	C6	96.219
C5	C3	H11	108.550	C5	C3	H13	109.125
C6	C4	H12	108.550	C6	C4	H14	109.125
H7	C2	H8	107.303	H9	C5	H16	109.293
H10	C6	H15	109.293	H11	C3	H13	107.857
H12	C4	H14	107.857

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

using model chemistry: B3LYP/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	ESP
1	S	0.221	-0.254
2	C	-0.363	-0.071
3	C	-0.370	-0.009
4	C	-0.370	-0.009
5	C	-0.598	-0.245
6	C	-0.598	-0.245
7	H	0.194	0.028
8	H	0.184	0.064
9	H	0.219	0.128
10	H	0.219	0.128
11	H	0.197	0.021
12	H	0.197	0.021
13	H	0.206	0.060
14	H	0.206	0.060
15	H	0.229	0.162
16	H	0.229	0.162

	x	y	z	Total
	-0.443	-2.180	0.000	2.225
CHELPG
AIM
ESP	-0.510	-2.158	0.000	2.218

	x	y	z
x	9.820	0.031	-0.533
y	0.031	10.432	-0.128
z	-0.533	-0.128	7.676

<r²>	202.565
(<r²>)^1/2	14.233

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

using model chemistry: B3LYP/3-21G

States and conformations

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