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	hartrees
Energy at 0K	-594.649935
Energy at 298.15K	-594.662212
Nuclear repulsion energy	311.379842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	2996	20.60
2	A	3100	2971	55.00
3	A	3088	2959	37.30
4	A	3053	2926	21.61
5	A	3043	2916	24.32
6	A	3031	2905	21.00
7	A	1501	1438	2.20
8	A	1486	1424	11.36
9	A	1474	1413	8.94
10	A	1388	1330	0.91
11	A	1344	1288	6.07
12	A	1273	1220	1.05
13	A	1247	1195	7.13
14	A	1087	1041	2.42
15	A	1036	993	0.62
16	A	984	943	9.03
17	A	838	804	5.44
18	A	830	795	0.67
19	A	667	639	3.86
20	A	497	476	0.74
21	A	356	341	0.75
22	A	344	330	0.02
23	A	176	169	2.07
24	A	3126	2996	9.62
25	A	3093	2964	18.56
26	A	3054	2927	20.47
27	A	3042	2916	44.51
28	A	1480	1418	4.07
29	A	1469	1408	0.82
30	A	1394	1336	0.15
31	A	1371	1314	0.17
32	A	1304	1250	17.44
33	A	1293	1239	3.15
34	A	1172	1123	0.02
35	A	1109	1063	0.54
36	A	1096	1051	0.43
37	A	950	910	0.42
38	A	915	877	4.36
39	A	800	767	0.13
40	A	698	669	0.30
41	A	399	383	0.24
42	A	233	223	0.56

Atom	x (Å)	y (Å)	z (Å)
S1	0.753	-1.312	0.000
C2	-0.141	-0.514	1.376
C3	-0.141	-0.514	-1.376
C4	-0.141	1.009	1.278
C5	-0.141	1.009	-1.278
C6	-0.810	1.522	0.000
H7	0.362	-0.851	2.288
H8	-1.167	-0.900	1.407
H9	0.362	-0.851	-2.288
H10	-1.167	-0.900	-1.407
H11	0.895	1.370	1.323
H12	-0.661	1.419	2.154
H13	0.895	1.370	-1.323
H14	-0.661	1.419	-2.154
H15	-0.806	2.618	0.000
H16	-1.867	1.218	0.000

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		1.8249	1.8249	2.7967	2.7967	3.2368	2.3662	2.4162	2.3662	2.4162	2.9935	3.7548	2.9935	3.7548	4.2284	3.6425
C2	1.8249		2.7524	1.5265	3.0603	2.5471	1.0942	1.0973	3.7135	2.9912	2.1501	2.1475	3.4501	4.0583	3.4854	2.8060
C3	1.8249	2.7524		3.0603	1.5265	2.5471	3.7135	2.9912	1.0942	1.0973	3.4501	4.0583	2.1501	2.1475	3.4854	2.8060
C4	2.7967	1.5265	3.0603		2.5561	1.5312	2.1755	2.1716	4.0531	3.4507	1.0971	1.0981	2.8223	3.4956	2.1599	2.1581
C5	2.7967	3.0603	1.5265	2.5561		1.5312	4.0531	3.4507	2.1755	2.1716	2.8223	3.4956	1.0971	1.0981	2.1599	2.1581
C6	3.2368	2.5471	2.5471	1.5312	1.5312		3.4985	2.8235	3.4985	2.8235	2.1630	2.1619	2.1630	2.1619	1.0963	1.0998
H7	2.3662	1.0942	3.7135	2.1755	4.0531	3.4985		1.7658	4.5753	3.9987	2.4792	2.4932	4.2719	5.0920	4.3167	3.8057
H8	2.4162	1.0973	2.9912	2.1716	3.4507	2.8235	1.7658		3.9987	2.8133	3.0676	2.4884	4.1051	4.2794	3.8063	2.6370
H9	2.3662	3.7135	1.0942	4.0531	2.1755	3.4985	4.5753	3.9987		1.7658	4.2719	5.0920	2.4792	2.4932	4.3167	3.8057
H10	2.4162	2.9912	1.0973	3.4507	2.1716	2.8235	3.9987	2.8133	1.7658		4.1051	4.2794	3.0676	2.4884	3.8063	2.6370
H11	2.9935	2.1501	3.4501	1.0971	2.8223	2.1630	2.4792	3.0676	4.2719	4.1051		1.7644	2.6452	3.8092	2.4900	3.0658
H12	3.7548	2.1475	4.0583	1.0981	3.4956	2.1619	2.4932	2.4884	5.0920	4.2794	1.7644		3.8092	4.3085	2.4700	2.4771
H13	2.9935	3.4501	2.1501	2.8223	1.0971	2.1630	4.2719	4.1051	2.4792	3.0676	2.6452	3.8092		1.7644	2.4900	3.0658
H14	3.7548	4.0583	2.1475	3.4956	1.0981	2.1619	5.0920	4.2794	2.4932	2.4884	3.8092	4.3085	1.7644		2.4700	2.4771
H15	4.2284	3.4854	3.4854	2.1599	2.1599	1.0963	4.3167	3.8063	4.3167	3.8063	2.4900	2.4700	2.4900	2.4700		1.7570
H16	3.6425	2.8060	2.8060	2.1581	2.1581	1.0998	3.8057	2.6370	3.8057	2.6370	3.0658	2.4771	3.0658	2.4771	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	36.971	S1	C5	H9	55.139
S1	C5	H16	93.747	S1	C6	C4	59.707
S1	C6	H10	46.374	S1	C6	H15	150.893
C2	C3	C5	86.315	C2	C3	H11	38.535
C2	C3	H13	88.572	C2	C4	C6	112.819
C2	C4	H12	108.713	C2	C4	H14	100.370
C3	C2	C4	86.315	C3	C2	H7	146.412
C3	C2	H8	91.592	C3	C5	H9	27.973
C3	C5	H16	97.731	C4	C2	H7	111.156
C4	C2	H8	110.659	C4	C6	H10	100.597
C4	C6	H15	109.462	C5	S1	C6	28.213
C5	C3	H11	53.479	C5	C3	H13	28.850
C6	C4	H12	109.512	C6	C4	H14	22.502
H7	C2	H8	107.369	H9	C5	H16	122.846
H10	C6	H15	149.123	H11	C3	H13	50.037
H12	C4	H14	132.011

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

using model chemistry: B3PW91/6-31G**

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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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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Number	Element	Mulliken
1	S	0.089
2	C	-0.396
3	C	-0.396
4	C	-0.234
5	C	-0.234
6	C	-0.234
7	H	0.161
8	H	0.152
9	H	0.161
10	H	0.152
11	H	0.139
12	H	0.127
13	H	0.139
14	H	0.127
15	H	0.127
16	H	0.119

	x	y	z	Total
	-1.307	1.449	0.000	1.951
CHELPG
AIM
ESP

<r²>	196.961
(<r²>)^1/2	14.034

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

using model chemistry: B3PW91/6-31G**

States and conformations

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