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	hartrees
Energy at 0K	-591.574413
Energy at 298.15K	-591.586451
Nuclear repulsion energy	303.561810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3065	3048	21.05
2	A	3019	3003	65.35
3	A	3002	2986	7.22
4	A	2993	2977	28.37
5	A	2959	2943	25.31
6	A	2948	2932	8.56
7	A	1515	1507	6.25
8	A	1503	1495	8.63
9	A	1489	1481	9.19
10	A	1370	1362	0.79
11	A	1333	1325	5.27
12	A	1244	1237	6.02
13	A	1227	1221	1.75
14	A	1055	1049	1.34
15	A	995	989	2.26
16	A	957	952	8.87
17	A	831	826	5.10
18	A	773	768	2.76
19	A	569	566	5.85
20	A	490	487	1.45
21	A	348	346	0.56
22	A	320	319	0.37
23	A	163	162	2.08
24	A	3065	3048	8.12
25	A	3013	2996	18.80
26	A	2998	2982	7.76
27	A	2953	2936	44.53
28	A	1495	1487	2.71
29	A	1486	1478	1.82
30	A	1378	1371	0.17
31	A	1368	1360	0.05
32	A	1291	1284	6.57
33	A	1280	1273	18.06
34	A	1162	1155	0.16
35	A	1109	1103	2.37
36	A	1037	1032	0.05
37	A	912	907	0.20
38	A	882	877	8.48
39	A	785	780	0.09
40	A	599	595	3.27
41	A	388	386	0.07
42	A	229	228	0.70

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.572	0.000
C2	0.063	-1.749	0.000
C3	0.404	-0.963	1.302
C4	0.404	-0.963	-1.302
C5	-0.406	0.346	1.437
C6	-0.406	0.346	-1.437
H7	0.621	-2.702	0.000
H8	-1.015	-1.998	0.000
H9	-1.491	0.155	1.419
H10	-1.491	0.155	-1.419
H11	0.182	-1.603	2.177
H12	0.182	-1.603	-2.177
H13	1.481	-0.725	1.320
H14	1.481	-0.725	-1.320
H15	-0.146	0.899	-2.351
H16	-0.146	0.899	2.351

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.3214	2.8777	2.8777	1.9315	1.9315	4.3186	3.7116	2.4981	2.4981	3.8540	3.8540	3.0345	3.0345	2.4496	2.4496
C2	3.3214		1.5587	1.5587	2.5835	2.5835	1.1043	1.1066	2.8376	2.8376	2.1854	2.1854	2.1914	2.1914	3.5470	3.5470
C3	2.8777	1.5587		2.6038	1.5452	3.1415	2.1834	2.1866	2.2026	3.4985	1.1070	3.5445	1.1035	2.8443	4.1364	2.2063
C4	2.8777	1.5587	2.6038		3.1415	1.5452	2.1834	2.1866	3.4985	2.2026	3.5445	1.1070	2.8443	1.1035	2.2063	4.1364
C5	1.9315	2.5835	1.5452	3.1415		2.8733	3.5229	2.8164	1.1010	3.0602	2.1669	4.1482	2.1732	3.5080	3.8364	1.0993
C6	1.9315	2.5835	3.1415	1.5452	2.8733		3.5229	2.8164	3.0602	1.1010	4.1482	2.1669	3.5080	2.1732	1.0993	3.8364
H7	4.3186	1.1043	2.1834	2.1834	3.5229	3.5229		1.7811	3.8255	3.8255	2.4779	2.4779	2.5280	2.5280	4.3681	4.3681
H8	3.7116	1.1066	2.1866	2.1866	2.8164	2.8164	1.7811		2.6223	2.6223	2.5162	2.5162	3.0976	3.0976	3.8308	3.8308
H9	2.4981	2.8376	2.2026	3.4985	1.1010	3.0602	3.8255	2.6223		2.8374	2.5429	4.3384	3.1007	4.1355	4.0705	1.7968
H10	2.4981	2.8376	3.4985	2.2026	3.0602	1.1010	3.8255	2.6223	2.8374		4.3384	2.5429	4.1355	3.1007	1.7968	4.0705
H11	3.8540	2.1854	1.1070	3.5445	2.1669	4.1482	2.4779	2.5162	2.5429	4.3384		4.3544	1.7870	3.8322	5.1837	2.5295
H12	3.8540	2.1854	3.5445	1.1070	4.1482	2.1669	2.4779	2.5162	4.3384	2.5429	4.3544		3.8322	1.7870	2.5295	5.1837
H13	3.0345	2.1914	1.1035	2.8443	2.1732	3.5080	2.5280	3.0976	3.1007	4.1355	1.7870	3.8322		2.6393	4.3309	2.5194
H14	3.0345	2.1914	2.8443	1.1035	3.5080	2.1732	2.5280	3.0976	4.1355	3.1007	3.8322	1.7870	2.6393		2.5194	4.3309
H15	2.4496	3.5470	4.1364	2.2063	3.8364	1.0993	4.3681	3.8308	4.0705	1.7968	5.1837	2.5295	4.3309	2.5194		4.7016
H16	2.4496	3.5470	2.2063	4.1364	1.0993	3.8364	4.3681	3.8308	1.7968	4.0705	2.5295	5.1837	2.5194	4.3309	4.7016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	111.242	S1	C5	H9	107.762
S1	C5	H16	104.471	S1	C6	C4	111.242
S1	C6	H10	107.762	S1	C6	H15	104.471
C2	C3	C5	112.680	C2	C3	H11	108.958
C2	C3	H13	109.616	C2	C4	C6	112.680
C2	C4	H12	108.958	C2	C4	H14	109.616
C3	C2	C4	113.286	C3	C2	H7	108.956
C3	C2	H8	109.068	C3	C5	H9	111.580
C3	C5	H16	111.982	C4	C2	H7	108.956
C4	C2	H8	109.068	C4	C6	H10	111.580
C4	C6	H15	111.982	C5	S1	C6	96.111
C5	C3	H11	108.448	C5	C3	H13	109.128
C6	C4	H12	108.448	C6	C4	H14	109.128
H7	C2	H8	107.337	H9	C5	H16	109.488
H10	C6	H15	109.488	H11	C3	H13	107.890
H12	C4	H14	107.890

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	S	0.190
2	C	-0.333
3	C	-0.340
4	C	-0.340
5	C	-0.552
6	C	-0.552
7	H	0.179
8	H	0.170
9	H	0.204
10	H	0.204
11	H	0.181
12	H	0.181
13	H	0.191
14	H	0.191
15	H	0.213
16	H	0.213

	x	y	z	Total
	-0.426	-2.141	0.000	2.183
CHELPG
AIM
ESP

<r²>	205.916
(<r²>)^1/2	14.350

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

using model chemistry: BLYP/3-21G

States and conformations

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