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	hartrees
Energy at 0K	-593.576849
Energy at 298.15K	-593.589237
HF Energy	-592.710982
Nuclear repulsion energy	311.279062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3157	3001	26.77
2	A	3144	2988	33.48
3	A	3133	2977	28.40
4	A	3081	2928	14.46
5	A	3076	2923	35.25
6	A	3068	2916	20.82
7	A	1488	1414	1.94
8	A	1474	1400	11.68
9	A	1459	1387	6.03
10	A	1386	1317	0.69
11	A	1340	1274	4.34
12	A	1273	1210	0.85
13	A	1246	1184	5.35
14	A	1087	1034	1.60
15	A	1052	1000	0.60
16	A	987	938	6.90
17	A	850	808	3.55
18	A	836	794	0.65
19	A	685	651	2.98
20	A	503	478	0.36
21	A	372	353	0.42
22	A	343	326	0.15
23	A	185	176	1.65
24	A	3158	3002	6.30
25	A	3139	2984	17.75
26	A	3082	2929	41.45
27	A	3077	2925	17.89
28	A	1467	1394	3.82
29	A	1455	1383	0.72
30	A	1396	1327	0.05
31	A	1369	1301	0.29
32	A	1298	1234	14.15
33	A	1293	1228	5.73
34	A	1176	1118	0.25
35	A	1125	1069	0.01
36	A	1098	1044	0.40
37	A	967	919	0.70
38	A	917	871	2.47
39	A	804	764	0.03
40	A	712	677	0.17
41	A	397	377	0.19
42	A	244	232	0.36

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.514	0.000
C2	0.079	-1.725	0.000
C3	0.391	-0.938	1.278
C4	0.391	-0.938	-1.278
C5	-0.397	0.369	1.362
C6	-0.397	0.369	-1.362
H7	0.645	-2.672	0.000
H8	-0.994	-1.999	0.000
H9	-1.484	0.164	1.357
H10	-1.484	0.164	-1.357
H11	0.153	-1.559	2.161
H12	0.153	-1.559	-2.161
H13	1.471	-0.708	1.319
H14	1.471	-0.708	-1.319
H15	-0.167	0.915	-2.292
H16	-0.167	0.915	2.292

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2398	2.7934	2.7934	1.8235	1.8235	4.2353	3.6513	2.4219	2.4219	3.7602	3.7602	2.9738	2.9738	2.3749	2.3749
C2	3.2398		1.5330	1.5330	2.5428	2.5428	1.1035	1.1071	2.8021	2.8021	2.1687	2.1687	2.1705	2.1705	3.5042	3.5042
C3	2.7934	1.5330		2.5567	1.5293	3.0503	2.1686	2.1630	2.1770	3.4174	1.1051	3.5031	1.1045	2.8221	4.0611	2.1848
C4	2.7934	1.5330	2.5567		3.0503	1.5293	2.1686	2.1630	3.4174	2.1770	3.5031	1.1051	2.8221	1.1045	2.1848	4.0611
C5	1.8235	2.5428	1.5293	3.0503		2.7244	3.4912	2.7964	1.1056	2.9355	2.1585	4.0540	2.1571	3.4410	3.7018	1.1023
C6	1.8235	2.5428	3.0503	1.5293	2.7244		3.4912	2.7964	2.9355	1.1056	4.0540	2.1585	3.4410	2.1571	1.1023	3.7018
H7	4.2353	1.1035	2.1686	2.1686	3.4912	3.4912		1.7716	3.7971	3.7971	2.4800	2.4800	2.5053	2.5053	4.3330	4.3330
H8	3.6513	1.1071	2.1630	2.1630	2.7964	2.7964	1.7716		2.6005	2.6005	2.4859	2.4859	3.0791	3.0791	3.7983	3.7983
H9	2.4219	2.8021	2.1770	3.4174	1.1056	2.9355	3.7971	2.6005		2.7142	2.5093	4.2460	3.0812	4.0810	3.9512	1.7807
H10	2.4219	2.8021	3.4174	2.1770	2.9355	1.1056	3.7971	2.6005	2.7142		4.2460	2.5093	4.0810	3.0812	1.7807	3.9512
H11	3.7602	2.1687	1.1051	3.5031	2.1585	4.0540	2.4800	2.4859	2.5093	4.2460		4.3223	1.7803	3.8173	5.1041	2.4979
H12	3.7602	2.1687	3.5031	1.1051	4.0540	2.1585	2.4800	2.4859	4.2460	2.5093	4.3223		3.8173	1.7803	2.4979	5.1041
H13	2.9738	2.1705	1.1045	2.8221	2.1571	3.4410	2.5053	3.0791	3.0812	4.0810	1.7803	3.8173		2.6381	4.2844	2.5028
H14	2.9738	2.1705	2.8221	1.1045	3.4410	2.1571	2.5053	3.0791	4.0810	3.0812	3.8173	1.7803	2.6381		2.5028	4.2844
H15	2.3749	3.5042	4.0611	2.1848	3.7018	1.1023	4.3330	3.7983	3.9512	1.7807	5.1041	2.4979	4.2844	2.5028		4.5837
H16	2.3749	3.5042	2.1848	4.0611	1.1023	3.7018	4.3330	3.7983	1.7807	3.9512	2.4979	5.1041	2.5028	4.2844	4.5837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.554	S1	C5	H9	109.084
S1	C5	H16	105.879	S1	C6	C4	112.554
S1	C6	H10	109.084	S1	C6	H15	105.879
C2	C3	C5	112.270	C2	C3	H11	109.517
C2	C3	H13	109.693	C2	C4	C6	112.270
C2	C4	H12	109.517	C2	C4	H14	109.693
C3	C2	C4	112.996	C3	C2	H7	109.597
C3	C2	H8	108.955	C3	C5	H9	110.388
C3	C5	H16	111.207	C4	C2	H7	109.597
C4	C2	H8	108.955	C4	C6	H10	110.388
C4	C6	H15	111.207	C5	S1	C6	96.671
C5	C3	H11	108.971	C5	C3	H13	108.907
C6	C4	H12	108.971	C6	C4	H14	108.907
H7	C2	H8	106.529	H9	C5	H16	107.509
H10	C6	H15	107.509	H11	C3	H13	107.355
H12	C4	H14	107.355

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

using model chemistry: MP2=FULL/cc-pVDZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H10S (2H-Thiopyran, tetrahydro-)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

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