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	hartrees
Energy at 0K	-590.132789
Energy at 298.15K	-590.145242
Nuclear repulsion energy	307.166431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3009	13.79
2	A	3183	2965	50.20
3	A	3168	2952	4.43
4	A	3159	2943	25.82
5	A	3126	2913	15.78
6	A	3115	2902	12.24
7	A	1609	1499	6.22
8	A	1604	1494	11.42
9	A	1582	1474	12.98
10	A	1469	1369	0.07
11	A	1426	1329	3.98
12	A	1342	1250	2.60
13	A	1315	1225	2.96
14	A	1138	1060	1.01
15	A	1068	995	2.55
16	A	1025	955	11.03
17	A	883	823	5.15
18	A	822	766	2.07
19	A	640	596	4.63
20	A	524	489	0.93
21	A	369	344	0.48
22	A	346	323	0.15
23	A	173	161	2.18
24	A	3230	3009	5.24
25	A	3178	2960	21.44
26	A	3164	2948	5.14
27	A	3123	2909	33.34
28	A	1594	1485	3.09
29	A	1578	1470	1.63
30	A	1471	1371	1.19
31	A	1462	1362	0.13
32	A	1387	1292	21.94
33	A	1374	1280	0.44
34	A	1245	1160	0.00
35	A	1186	1104	1.83
36	A	1114	1037	0.08
37	A	977	910	0.31
38	A	949	884	7.86
39	A	838	780	0.10
40	A	672	626	2.13
41	A	415	386	0.22
42	A	243	227	0.61

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.550	0.000
C2	0.061	-1.736	0.000
C3	0.401	-0.952	1.290
C4	0.401	-0.952	-1.290
C5	-0.403	0.351	1.411
C6	-0.403	0.351	-1.411
H7	0.611	-2.680	0.000
H8	-1.007	-1.979	0.000
H9	-1.474	0.154	1.393
H10	-1.474	0.154	-1.393
H11	0.184	-1.580	2.159
H12	0.184	-1.580	-2.159
H13	1.468	-0.718	1.301
H14	1.468	-0.718	-1.301
H15	-0.154	0.889	-2.324
H16	-0.154	0.889	2.324

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2862	2.8432	2.8432	1.8947	1.8947	4.2735	3.6695	2.4620	2.4620	3.8070	3.8070	2.9982	2.9982	2.4206	2.4206
C2	3.2862		1.5473	1.5473	2.5619	2.5619	1.0927	1.0948	2.8046	2.8046	2.1683	2.1683	2.1703	2.1703	3.5122	3.5122
C3	2.8432	1.5473		2.5798	1.5362	3.1051	2.1663	2.1681	2.1790	3.4549	1.0942	3.5125	1.0921	2.8121	4.0933	2.1831
C4	2.8432	1.5473	2.5798		3.1051	1.5362	2.1663	2.1681	3.4549	2.1790	3.5125	1.0942	2.8121	1.0921	2.1831	4.0933
C5	1.8947	2.5619	1.5362	3.1051		2.8225	3.4939	2.7905	1.0891	3.0084	2.1531	4.1017	2.1572	3.4641	3.7816	1.0879
C6	1.8947	2.5619	3.1051	1.5362	2.8225		3.4939	2.7905	3.0084	1.0891	4.1017	2.1531	3.4641	2.1572	1.0879	3.7816
H7	4.2735	1.0927	2.1663	2.1663	3.4939	3.4939		1.7633	3.7837	3.7837	2.4603	2.4603	2.5054	2.5054	4.3267	4.3267
H8	3.6695	1.0948	2.1681	2.1681	2.7905	2.7905	1.7633		2.5898	2.5898	2.4979	2.4979	3.0672	3.0672	3.7884	3.7884
H9	2.4620	2.8046	2.1790	3.4549	1.0891	3.0084	3.7837	2.5898		2.7864	2.5184	4.2866	3.0690	4.0831	4.0122	1.7744
H10	2.4620	2.8046	3.4549	2.1790	3.0084	1.0891	3.7837	2.5898	2.7864		4.2866	2.5184	4.0831	3.0690	1.7744	4.0122
H11	3.8070	2.1683	1.0942	3.5125	2.1531	4.1017	2.4603	2.4979	2.5184	4.2866		4.3183	1.7683	3.7904	5.1291	2.4978
H12	3.8070	2.1683	3.5125	1.0942	4.1017	2.1531	2.4603	2.4979	4.2866	2.5184	4.3183		3.7904	1.7683	2.4978	5.1291
H13	2.9982	2.1703	1.0921	2.8121	2.1572	3.4641	2.5054	3.0672	3.0690	4.0831	1.7683	3.7904		2.6030	4.2839	2.5010
H14	2.9982	2.1703	2.8121	1.0921	3.4641	2.1572	2.5054	3.0672	4.0831	3.0690	3.7904	1.7683	2.6030		2.5010	4.2839
H15	2.4206	3.5122	4.0933	2.1831	3.7816	1.0879	4.3267	3.7884	4.0122	1.7744	5.1291	2.4978	4.2839	2.5010		4.6473
H16	2.4206	3.5122	2.1831	4.0933	1.0879	3.7816	4.3267	3.7884	1.7744	4.0122	2.4978	5.1291	2.5010	4.2839	4.6473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	111.509	S1	C5	H9	108.146
S1	C5	H16	105.279	S1	C6	C4	111.509
S1	C6	H10	108.146	S1	C6	H15	105.279
C2	C3	C5	112.367	C2	C3	H11	109.133
C2	C3	H13	109.417	C2	C4	C6	112.367
C2	C4	H12	109.133	C2	C4	H14	109.417
C3	C2	C4	112.951	C3	C2	H7	109.069
C3	C2	H8	109.085	C3	C5	H9	111.051
C3	C5	H16	111.453	C4	C2	H7	109.069
C4	C2	H8	109.085	C4	C6	H10	111.051
C4	C6	H15	111.453	C5	S1	C6	96.292
C5	C3	H11	108.709	C5	C3	H13	109.153
C6	C4	H12	108.709	C6	C4	H14	109.153
H7	C2	H8	107.432	H9	C5	H16	109.186
H10	C6	H15	109.186	H11	C3	H13	107.961
H12	C4	H14	107.961

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

using model chemistry: CID/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: CID/3-21G

States and conformations

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