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	hartrees
Energy at 0K	-594.309102
Energy at 298.15K	-594.321194
Nuclear repulsion energy	309.312082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3035	3018	18.95
2	A	3012	2994	51.24
3	A	3001	2984	39.13
4	A	2958	2940	17.80
5	A	2953	2935	36.94
6	A	2944	2927	18.80
7	A	1412	1404	2.92
8	A	1395	1387	9.92
9	A	1384	1376	6.52
10	A	1324	1317	1.53
11	A	1278	1270	4.38
12	A	1212	1205	1.71
13	A	1188	1181	5.71
14	A	1034	1028	1.64
15	A	1007	1002	0.78
16	A	945	939	6.35
17	A	814	809	4.59
18	A	801	797	0.53
19	A	640	637	4.12
20	A	480	477	0.79
21	A	349	347	0.77
22	A	333	331	0.12
23	A	172	171	1.70
24	A	3036	3019	9.84
25	A	3004	2986	16.76
26	A	2958	2941	28.93
27	A	2954	2937	36.10
28	A	1388	1380	5.39
29	A	1381	1372	0.79
30	A	1332	1325	0.10
31	A	1311	1303	0.31
32	A	1238	1231	0.54
33	A	1231	1223	20.30
34	A	1119	1112	0.52
35	A	1080	1073	0.08
36	A	1047	1041	0.60
37	A	922	917	1.28
38	A	876	871	2.82
39	A	763	759	0.03
40	A	667	663	0.24
41	A	390	388	0.12
42	A	227	226	0.47

Atom	x (Å)	y (Å)	z (Å)
S1	-0.766	-1.317	0.000
C2	0.814	1.529	0.000
C3	0.145	1.013	1.284
C4	0.145	1.013	-1.284
C5	0.145	-0.515	1.382
C6	0.145	-0.515	-1.382
H7	0.812	2.639	0.000
H8	1.886	1.221	0.000
H9	1.185	-0.910	1.401
H10	1.185	-0.910	-1.401
H11	0.674	1.430	2.171
H12	0.674	1.430	-2.171
H13	-0.904	1.377	1.332
H14	-0.904	1.377	-1.332
H15	-0.360	-0.864	-2.305
H16	-0.360	-0.864	2.305

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2553	2.8129	2.8129	1.8396	1.8396	4.2591	3.6709	2.4361	2.4361	3.7854	3.7854	3.0090	3.0090	2.3843	2.3843
C2	3.2553		1.5371	1.5371	2.5563	2.5563	1.1102	1.1146	2.8370	2.8370	2.1774	2.1774	2.1799	2.1799	3.5238	3.5238
C3	2.8129	1.5371		2.5687	1.5316	3.0736	2.1761	2.1731	2.1899	3.4633	1.1126	3.5198	1.1117	2.8425	4.0822	2.1958
C4	2.8129	1.5371	2.5687		3.0736	1.5316	2.1761	2.1731	3.4633	2.1899	3.5198	1.1126	2.8425	1.1117	2.1958	4.0822
C5	1.8396	2.5563	1.5316	3.0736		2.7644	3.5073	2.8204	1.1126	2.9975	2.1638	4.0845	2.1642	3.4712	3.7383	1.1086
C6	1.8396	2.5563	3.0736	1.5316	2.7644		3.5073	2.8204	2.9975	1.1126	4.0845	2.1638	3.4712	2.1642	1.1086	3.7383
H7	4.2591	1.1102	2.1761	2.1761	3.5073	3.5073		1.7786	3.8339	3.8339	2.4886	2.4886	2.5122	2.5122	4.3537	4.3537
H8	3.6709	1.1146	2.1731	2.1731	2.8204	2.8204	1.7786		2.6454	2.6454	2.4949	2.4949	3.0958	3.0958	3.8348	3.8348
H9	2.4361	2.8370	2.1899	3.4633	1.1126	2.9975	3.8339	2.6454		2.8025	2.5156	4.3005	3.0987	4.1314	4.0159	1.7907
H10	2.4361	2.8370	3.4633	2.1899	2.9975	1.1126	3.8339	2.6454	2.8025		4.3005	2.5156	4.1314	3.0987	1.7907	4.0159
H11	3.7854	2.1774	1.1126	3.5198	2.1638	4.0845	2.4886	2.4949	2.5156	4.3005		4.3412	1.7876	3.8421	5.1343	2.5191
H12	3.7854	2.1774	3.5198	1.1126	4.0845	2.1638	2.4886	2.4949	4.3005	2.5156	4.3412		3.8421	1.7876	2.5191	5.1343
H13	3.0090	2.1799	1.1117	2.8425	2.1642	3.4712	2.5122	3.0958	3.0987	4.1314	1.7876	3.8421		2.6643	4.3068	2.5029
H14	3.0090	2.1799	2.8425	1.1117	3.4712	2.1642	2.5122	3.0958	4.1314	3.0987	3.8421	1.7876	2.6643		2.5029	4.3068
H15	2.3843	3.5238	4.0822	2.1958	3.7383	1.1086	4.3537	3.8348	4.0159	1.7907	5.1343	2.5191	4.3068	2.5029		4.6106
H16	2.3843	3.5238	2.1958	4.0822	1.1086	3.7383	4.3537	3.8348	1.7907	4.0159	2.5191	5.1343	2.5029	4.3068	4.6106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.784	S1	C5	H9	108.704
S1	C5	H16	105.231	S1	C6	C4	112.784
S1	C6	H10	108.704	S1	C6	H15	105.231
C2	C3	C5	112.818	C2	C3	H11	109.481
C2	C3	H13	109.719	C2	C4	C6	112.818
C2	C4	H12	109.481	C2	C4	H14	109.719
C3	C2	C4	113.345	C3	C2	H7	109.511
C3	C2	H8	109.035	C3	C5	H9	110.833
C3	C5	H16	111.542	C4	C2	H7	109.511
C4	C2	H8	109.035	C4	C6	H10	110.833
C4	C6	H15	111.542	C5	S1	C6	97.416
C5	C3	H11	108.799	C5	C3	H13	108.881
C6	C4	H12	108.799	C6	C4	H14	108.881
H7	C2	H8	106.152	H9	C5	H16	107.454
H10	C6	H15	107.454	H11	C3	H13	106.968
H12	C4	H14	106.968

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.059
2	C	-0.032
3	C	-0.011
4	C	-0.011
5	C	-0.118
6	C	-0.118
7	H	0.018
8	H	0.017
9	H	0.054
10	H	0.054
11	H	0.019
12	H	0.019
13	H	0.030
14	H	0.030
15	H	0.054
16	H	0.054

	x	y	z	Total
	1.122	1.249	0.000	1.680
CHELPG
AIM
ESP

	x	y	z
x	9.413	1.081	0.000
y	1.081	10.732	0.000
z	0.000	0.000	11.838

<r²>	199.354
(<r²>)^1/2	14.119

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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