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	hartrees
Energy at 0K	-594.611551
Energy at 298.15K	-594.623631
Nuclear repulsion energy	307.268251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3031	3007	26.11
2	A	3001	2978	74.39
3	A	2988	2965	43.81
4	A	2964	2942	22.57
5	A	2949	2926	26.68
6	A	2939	2917	17.44
7	A	1473	1462	1.33
8	A	1459	1447	6.36
9	A	1446	1435	4.40
10	A	1350	1340	3.96
11	A	1308	1298	10.24
12	A	1232	1223	4.52
13	A	1211	1202	4.78
14	A	1053	1045	2.50
15	A	988	980	1.09
16	A	954	947	6.69
17	A	820	814	3.43
18	A	786	780	1.58
19	A	608	604	4.51
20	A	491	487	0.79
21	A	349	346	0.59
22	A	335	332	0.21
23	A	176	175	1.97
24	A	3032	3008	14.38
25	A	2994	2971	17.76
26	A	2966	2943	21.55
27	A	2948	2925	53.80
28	A	1452	1441	1.44
29	A	1443	1432	0.35
30	A	1354	1343	0.72
31	A	1341	1330	1.24
32	A	1267	1258	25.62
33	A	1258	1248	0.04
34	A	1134	1125	0.21
35	A	1076	1068	0.75
36	A	1047	1039	0.01
37	A	908	901	0.09
38	A	884	877	3.93
39	A	779	773	0.08
40	A	640	635	1.05
41	A	390	387	0.14
42	A	231	229	0.50

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.539	0.000
C2	0.055	-1.743	0.000
C3	0.383	-0.961	1.295
C4	0.383	-0.961	-1.295
C5	-0.380	0.376	1.402
C6	-0.380	0.376	-1.402
H7	0.610	-2.698	0.000
H8	-1.019	-2.009	0.000
H9	-1.470	0.203	1.432
H10	-1.470	0.203	-1.432
H11	0.127	-1.582	2.173
H12	0.127	-1.582	-2.173
H13	1.467	-0.762	1.346
H14	1.467	-0.762	-1.346
H15	-0.104	0.924	-2.315
H16	-0.104	0.924	2.315

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2825	2.8409	2.8409	1.8603	1.8603	4.2799	3.6910	2.4489	2.4489	3.8051	3.8051	3.0428	3.0428	2.3977	2.3977
C2	3.2825		1.5484	1.5484	2.5777	2.5777	1.1036	1.1068	2.8573	2.8573	2.1805	2.1805	2.1840	2.1840	3.5356	3.5356
C3	2.8409	1.5484		2.5905	1.5425	3.1049	2.1785	2.1776	2.1916	3.4964	1.1057	3.5331	1.1039	2.8625	4.1017	2.1975
C4	2.8409	1.5484	2.5905		3.1049	1.5425	2.1785	2.1776	3.4964	2.1916	3.5331	1.1057	2.8625	1.1039	2.1975	4.1017
C5	1.8603	2.5777	1.5425	3.1049		2.8030	3.5199	2.8390	1.1038	3.0412	2.1649	4.1074	2.1703	3.5011	3.7671	1.1008
C6	1.8603	2.5777	3.1049	1.5425	2.8030		3.5199	2.8390	3.0412	1.1038	4.1074	2.1649	3.5011	2.1703	1.1008	3.7671
H7	4.2799	1.1036	2.1785	2.1785	3.5199	3.5199		1.7685	3.8453	3.8453	2.4900	2.4900	2.5090	2.5090	4.3572	4.3572
H8	3.6910	1.1068	2.1776	2.1776	2.8390	2.8390	1.7685		2.6731	2.6731	2.4940	2.4940	3.0904	3.0904	3.8471	3.8471
H9	2.4489	2.8573	2.1916	3.4964	1.1038	3.0412	3.8453	2.6731		2.8650	2.5069	4.3287	3.0926	4.1567	4.0536	1.7791
H10	2.4489	2.8573	3.4964	2.1916	3.0412	1.1038	3.8453	2.6731	2.8650		4.3287	2.5069	4.1567	3.0926	1.7791	4.0536
H11	3.8051	2.1805	1.1057	3.5331	2.1649	4.1074	2.4900	2.4940	2.5069	4.3287		4.3467	1.7755	3.8544	5.1461	2.5208
H12	3.8051	2.1805	3.5331	1.1057	4.1074	2.1649	2.4900	2.4940	4.3287	2.5069	4.3467		3.8544	1.7755	2.5208	5.1461
H13	3.0428	2.1840	1.1039	2.8625	2.1703	3.5011	2.5090	3.0904	3.0926	4.1567	1.7755	3.8544		2.6926	4.3265	2.5000
H14	3.0428	2.1840	2.8625	1.1039	3.5011	2.1703	2.5090	3.0904	4.1567	3.0926	3.8544	1.7755	2.6926		2.5000	4.3265
H15	2.3977	3.5356	4.1017	2.1975	3.7671	1.1008	4.3572	3.8471	4.0536	1.7791	5.1461	2.5208	4.3265	2.5000		4.6306
H16	2.3977	3.5356	2.1975	4.1017	1.1008	3.7671	4.3572	3.8471	1.7791	4.0536	2.5208	5.1461	2.5000	4.3265	4.6306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.875	S1	C5	H9	108.718
S1	C5	H16	105.244	S1	C6	C4	112.875
S1	C6	H10	108.718	S1	C6	H15	105.244
C2	C3	C5	113.022	C2	C3	H11	109.351
C2	C3	H13	109.723	C2	C4	C6	113.022
C2	C4	H12	109.351	C2	C4	H14	109.723
C3	C2	C4	113.546	C3	C2	H7	109.322
C3	C2	H8	109.060	C3	C5	H9	110.731
C3	C5	H16	111.385	C4	C2	H7	109.322
C4	C2	H8	109.060	C4	C6	H10	110.731
C4	C6	H15	111.385	C5	S1	C6	97.769
C5	C3	H11	108.550	C5	C3	H13	109.068
C6	C4	H12	108.550	C6	C4	H14	109.068
H7	C2	H8	106.274	H9	C5	H16	107.609
H10	C6	H15	107.609	H11	C3	H13	106.938
H12	C4	H14	106.938

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

using model chemistry: BLYP/6-31G**

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	0.048
2	C	-0.143
3	C	-0.141
4	C	-0.141
5	C	-0.290
6	C	-0.290
7	H	0.079
8	H	0.076
9	H	0.111
10	H	0.111
11	H	0.080
12	H	0.080
13	H	0.095
14	H	0.095
15	H	0.115
16	H	0.115

	x	y	z	Total
	-0.393	-1.844	0.000	1.885
CHELPG
AIM
ESP

<r²>	201.968
(<r²>)^1/2	14.212

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

using model chemistry: BLYP/6-31G**

States and conformations

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