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	hartrees
Energy at 0K	-590.232325
Energy at 298.15K	-590.244569
HF Energy	-589.652252
Nuclear repulsion energy	304.845698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3026	15.72
2	A	3078	2983	49.34
3	A	3061	2967	4.78
4	A	3054	2960	26.29
5	A	3021	2928	17.06
6	A	3010	2917	11.71
7	A	1563	1515	6.43
8	A	1558	1510	9.08
9	A	1536	1488	10.67
10	A	1421	1377	0.14
11	A	1379	1336	4.28
12	A	1296	1256	3.55
13	A	1271	1232	2.14
14	A	1098	1065	1.02
15	A	1032	1000	2.36
16	A	988	958	9.18
17	A	854	828	4.71
18	A	792	767	1.76
19	A	603	584	3.59
20	A	506	490	0.81
21	A	358	347	0.41
22	A	332	322	0.17
23	A	168	163	1.90
24	A	3123	3026	6.41
25	A	3073	2978	19.04
26	A	3059	2965	6.61
27	A	3018	2925	33.49
28	A	1549	1501	2.48
29	A	1531	1484	1.29
30	A	1424	1380	0.74
31	A	1415	1371	0.08
32	A	1339	1298	21.44
33	A	1329	1288	0.12
34	A	1204	1167	0.04
35	A	1147	1112	1.88
36	A	1074	1041	0.09
37	A	944	915	0.31
38	A	915	886	6.58
39	A	808	783	0.07
40	A	633	614	1.90
41	A	399	387	0.20
42	A	237	229	0.60

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.565	0.000
C2	0.071	-1.748	0.000
C3	0.407	-0.957	1.298
C4	0.407	-0.957	-1.298
C5	-0.413	0.347	1.420
C6	-0.413	0.347	-1.420
H7	0.633	-2.695	0.000
H8	-1.003	-1.999	0.000
H9	-1.490	0.141	1.388
H10	-1.490	0.141	-1.388
H11	0.193	-1.592	2.174
H12	0.193	-1.592	-2.174
H13	1.479	-0.711	1.308
H14	1.479	-0.711	-1.308
H15	-0.173	0.890	-2.341
H16	-0.173	0.890	2.341

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.3145	2.8658	2.8658	1.9156	1.9156	4.3073	3.7033	2.4847	2.4847	3.8383	3.8383	3.0134	3.0134	2.4427	2.4427
C2	3.3145		1.5570	1.5570	2.5769	2.5769	1.1010	1.1032	2.8167	2.8167	2.1827	2.1827	2.1844	2.1844	3.5358	3.5358
C3	2.8658	1.5570		2.5962	1.5451	3.1239	2.1812	2.1818	2.1939	3.4667	1.1026	3.5359	1.1002	2.8292	4.1221	2.1990
C4	2.8658	1.5570	2.5962		3.1239	1.5451	2.1812	2.1818	3.4667	2.1939	3.5359	1.1026	2.8292	1.1002	2.1990	4.1221
C5	1.9156	2.5769	1.5451	3.1239		2.8393	3.5163	2.8055	1.0974	3.0139	2.1673	4.1280	2.1704	3.4843	3.8073	1.0961
C6	1.9156	2.5769	3.1239	1.5451	2.8393		3.5163	2.8055	3.0139	1.0974	4.1280	2.1673	3.4843	2.1704	1.0961	3.8073
H7	4.3073	1.1010	2.1812	2.1812	3.5163	3.5163		1.7779	3.8052	3.8052	2.4768	2.4768	2.5232	2.5232	4.3572	4.3572
H8	3.7033	1.1032	2.1818	2.1818	2.8055	2.8055	1.7779		2.5973	2.5973	2.5145	2.5145	3.0879	3.0879	3.8106	3.8106
H9	2.4847	2.8167	2.1939	3.4667	1.0974	3.0139	3.8052	2.5973		2.7751	2.5412	4.3037	3.0902	4.1002	4.0248	1.7903
H10	2.4847	2.8167	3.4667	2.1939	3.0139	1.0974	3.8052	2.5973	2.7751		4.3037	2.5412	4.1002	3.0902	1.7903	4.0248
H11	3.8383	2.1827	1.1026	3.5359	2.1673	4.1280	2.4768	2.5145	2.5412	4.3037		4.3474	1.7830	3.8152	5.1653	2.5148
H12	3.8383	2.1827	3.5359	1.1026	4.1280	2.1673	2.4768	2.5145	4.3037	2.5412	4.3474		3.8152	1.7830	2.5148	5.1653
H13	3.0134	2.1844	1.1002	2.8292	2.1704	3.4843	2.5232	3.0879	3.0902	4.1002	1.7830	3.8152		2.6169	4.3141	2.5216
H14	3.0134	2.1844	2.8292	1.1002	3.4843	2.1704	2.5232	3.0879	4.1002	3.0902	3.8152	1.7830	2.6169		2.5216	4.3141
H15	2.4427	3.5358	4.1221	2.1990	3.8073	1.0961	4.3572	3.8106	4.0248	1.7903	5.1653	2.5148	4.3141	2.5216		4.6823
H16	2.4427	3.5358	2.1990	4.1221	1.0961	3.8073	4.3572	3.8106	1.7903	4.0248	2.5148	5.1653	2.5216	4.3141	4.6823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	111.357	S1	C5	H9	108.004
S1	C5	H16	105.123	S1	C6	C4	111.357
S1	C6	H10	108.004	S1	C6	H15	105.123
C2	C3	C5	112.344	C2	C3	H11	109.111
C2	C3	H13	109.380	C2	C4	C6	112.344
C2	C4	H12	109.111	C2	C4	H14	109.380
C3	C2	C4	112.965	C3	C2	H7	109.088
C3	C2	H8	109.013	C3	C5	H9	111.118
C3	C5	H16	111.603	C4	C2	H7	109.088
C4	C2	H8	109.013	C4	C6	H10	111.118
C4	C6	H15	111.603	C5	S1	C6	95.646
C5	C3	H11	108.728	C5	C3	H13	109.107
C6	C4	H12	108.728	C6	C4	H14	109.107
H7	C2	H8	107.529	H9	C5	H16	109.404
H10	C6	H15	109.404	H11	C3	H13	108.075
H12	C4	H14	108.075

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

using model chemistry: QCISD/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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All results from a given calculation for C5H10S (2H-Thiopyran, tetrahydro-)

using model chemistry: QCISD/3-21G

States and conformations

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