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	hartrees
Energy at 0K	-43.082657
Energy at 298.15K	-43.095226
Nuclear repulsion energy	135.186576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3326	2998	73.21
2	A	3276	2953	172.53
3	A	3255	2934	55.62
4	A	3246	2926	48.38
5	A	3213	2896	58.08
6	A	3192	2878	33.20
7	A	1639	1478	3.73
8	A	1631	1470	12.04
9	A	1615	1456	10.34
10	A	1522	1372	0.86
11	A	1465	1321	8.56
12	A	1382	1246	1.65
13	A	1345	1213	4.89
14	A	1184	1067	2.24
15	A	1122	1011	0.58
16	A	1069	964	15.15
17	A	914	824	3.60
18	A	866	780	2.77
19	A	665	599	8.56
20	A	537	484	0.62
21	A	370	333	0.44
22	A	358	322	0.36
23	A	167	151	3.38
24	A	3325	2997	20.03
25	A	3266	2944	50.75
26	A	3248	2928	66.07
27	A	3204	2888	89.56
28	A	1623	1463	2.63
29	A	1610	1451	0.19
30	A	1523	1373	0.16
31	A	1513	1364	0.91
32	A	1431	1290	33.04
33	A	1398	1260	3.41
34	A	1278	1152	0.00
35	A	1208	1089	0.47
36	A	1183	1066	0.04
37	A	1018	917	0.50
38	A	995	897	11.03
39	A	876	790	0.61
40	A	708	638	5.04
41	A	423	381	0.19
42	A	238	215	0.58

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.546	0.000
C2	0.025	-1.739	0.000
C3	0.386	-0.967	1.293
C4	0.386	-0.967	-1.293
C5	-0.371	0.371	1.424
C6	-0.371	0.371	-1.424
H7	0.552	-2.694	0.000
H8	-1.043	-1.968	0.000
H9	-1.446	0.209	1.457
H10	-1.446	0.209	-1.457
H11	0.144	-1.583	2.161
H12	0.144	-1.583	-2.161
H13	1.458	-0.777	1.318
H14	1.458	-0.777	-1.318
H15	-0.076	0.907	-2.320
H16	-0.076	0.907	2.320

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2851	2.8515	2.8515	1.8824	1.8824	4.2755	3.6655	2.4494	2.4494	3.8054	3.8054	3.0427	3.0427	2.4081	2.4081
C2	3.2851		1.5484	1.5484	2.5766	2.5766	1.0904	1.0930	2.8427	2.8427	2.1698	2.1698	2.1723	2.1723	3.5209	3.5209
C3	2.8515	1.5484		2.5852	1.5426	3.1210	2.1639	2.1717	2.1823	3.5063	1.0920	3.5165	1.0898	2.8292	4.0960	2.1862
C4	2.8515	1.5484	2.5852		3.1210	1.5426	2.1639	2.1717	3.5063	2.1823	3.5165	1.0920	2.8292	1.0898	2.1862	4.0960
C5	1.8824	2.5766	1.5426	3.1210		2.8475	3.5037	2.8201	1.0877	3.0789	2.1517	4.1154	2.1621	3.4904	3.7938	1.0851
C6	1.8824	2.5766	3.1210	1.5426	2.8475		3.5037	2.8201	3.0789	1.0877	4.1154	2.1517	3.4904	2.1621	1.0851	3.7938
H7	4.2755	1.0904	2.1639	2.1639	3.5037	3.5037		1.7528	3.8130	3.8130	2.4636	2.4636	2.4974	2.4974	4.3296	4.3296
H8	3.6655	1.0930	2.1717	2.1717	2.8201	2.8201	1.7528		2.6501	2.6501	2.4957	2.4957	3.0688	3.0688	3.8190	3.8190
H9	2.4494	2.8427	2.1823	3.5063	1.0877	3.0789	3.8130	2.6501		2.9135	2.4971	4.3391	3.0698	4.1360	4.0780	1.7631
H10	2.4494	2.8427	3.5063	2.1823	3.0789	1.0877	3.8130	2.6501	2.9135		4.3391	2.4971	4.1360	3.0698	1.7631	4.0780
H11	3.8054	2.1698	1.0920	3.5165	2.1517	4.1154	2.4636	2.4957	2.4971	4.3391		4.3219	1.7571	3.8057	5.1315	2.5049
H12	3.8054	2.1698	3.5165	1.0920	4.1154	2.1517	2.4636	2.4957	4.3391	2.4971	4.3219		3.8057	1.7571	2.5049	5.1315
H13	3.0427	2.1723	1.0898	2.8292	2.1621	3.4904	2.4974	3.0688	3.0698	4.1360	1.7571	3.8057		2.6369	4.2931	2.4886
H14	3.0427	2.1723	2.8292	1.0898	3.4904	2.1621	2.4974	3.0688	4.1360	3.0698	3.8057	1.7571	2.6369		2.4886	4.2931
H15	2.4081	3.5209	4.0960	2.1862	3.7938	1.0851	4.3296	3.8190	4.0780	1.7631	5.1315	2.5049	4.2931	2.4886		4.6410
H16	2.4081	3.5209	2.1862	4.0960	1.0851	3.7938	4.3296	3.8190	1.7631	4.0780	2.5049	5.1315	2.4886	4.2931	4.6410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.348	S1	C5	H9	108.111
S1	C5	H16	105.300	S1	C6	C4	112.348
S1	C6	H10	108.111	S1	C6	H15	105.300
C2	C3	C5	112.936	C2	C3	H11	109.302
C2	C3	H13	109.626	C2	C4	C6	112.936
C2	C4	H12	109.302	C2	C4	H14	109.626
C3	C2	C4	113.185	C3	C2	H7	108.939
C3	C2	H8	109.391	C3	C5	H9	110.943
C3	C5	H16	111.418	C4	C2	H7	108.939
C4	C2	H8	109.391	C4	C6	H10	110.943
C4	C6	H15	111.418	C5	S1	C6	98.287
C5	C3	H11	108.296	C5	C3	H13	109.230
C6	C4	H12	108.296	C6	C4	H14	109.230
H7	C2	H8	106.793	H9	C5	H16	108.472
H10	C6	H15	108.472	H11	C3	H13	107.286
H12	C4	H14	107.286

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

using model chemistry: HF/CEP-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	0.097
2	C	-0.134
3	C	-0.107
4	C	-0.107
5	C	-0.483
6	C	-0.483
7	H	0.112
8	H	0.078
9	H	0.129
10	H	0.129
11	H	0.110
12	H	0.110
13	H	0.103
14	H	0.103
15	H	0.171
16	H	0.171

	x	y	z	Total
	-0.481	-2.581	0.000	2.626
CHELPG
AIM
ESP

	x	y	z
x	10.745	0.343	0.489
y	0.343	10.005	-0.725
z	0.489	-0.725	7.576

<r²>	152.510
(<r²>)^1/2	12.350

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

using model chemistry: HF/CEP-31G

States and conformations

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