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	hartrees
Energy at 0K	-594.682330
Energy at 298.15K	-594.694588
Nuclear repulsion energy	312.513866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	2994	16.89
2	A	3103	2968	58.11
3	A	3093	2959	43.66
4	A	3053	2920	23.22
5	A	3046	2914	28.38
6	A	3034	2902	26.42
7	A	1488	1424	3.57
8	A	1474	1410	14.53
9	A	1462	1399	10.11
10	A	1380	1320	0.63
11	A	1336	1278	5.30
12	A	1268	1213	0.86
13	A	1238	1185	6.46
14	A	1081	1035	2.21
15	A	1038	993	0.59
16	A	979	936	9.03
17	A	837	801	5.34
18	A	829	793	0.56
19	A	674	644	3.86
20	A	485	464	0.41
21	A	351	336	0.56
22	A	337	323	0.03
23	A	178	170	1.87
24	A	3132	2996	11.63
25	A	3096	2962	19.79
26	A	3055	2923	21.43
27	A	3046	2914	50.13
28	A	1468	1404	5.68
29	A	1457	1394	1.32
30	A	1388	1328	0.08
31	A	1364	1304	0.01
32	A	1298	1242	14.23
33	A	1285	1230	4.68
34	A	1168	1117	0.02
35	A	1109	1061	0.18
36	A	1093	1046	0.67
37	A	953	912	0.76
38	A	910	870	3.94
39	A	797	762	0.18
40	A	702	672	0.25
41	A	394	377	0.25
42	A	232	222	0.48

Atom	x (Å)	y (Å)	z (Å)
S1	-0.764	-1.299	0.000
C2	0.815	1.514	0.000
C3	0.144	1.004	1.273
C4	0.144	1.004	-1.273
C5	0.144	-0.516	1.366
C6	0.144	-0.516	-1.366
H7	0.817	2.608	0.000
H8	1.869	1.202	0.000
H9	1.170	-0.902	1.378
H10	1.170	-0.902	-1.378
H11	0.662	1.411	2.150
H12	0.662	1.411	-2.150
H13	-0.890	1.363	1.314
H14	-0.890	1.363	-1.314
H15	-0.345	-0.857	-2.281
H16	-0.345	-0.857	2.281

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2257	2.7835	2.7835	1.8173	1.8173	4.2149	3.6315	2.4082	2.4082	3.7417	3.7417	2.9706	2.9706	2.3611	2.3611
C2	3.2257		1.5272	1.5272	2.5368	2.5368	1.0946	1.0985	2.8037	2.8037	2.1578	2.1578	2.1587	2.1587	3.4884	3.4884
C3	2.7835	1.5272		2.5469	1.5226	3.0453	2.1562	2.1530	2.1668	3.4228	1.0965	3.4862	1.0958	2.8099	4.0417	2.1716
C4	2.7835	1.5272	2.5469		3.0453	1.5226	2.1562	2.1530	3.4228	2.1668	3.4862	1.0965	2.8099	1.0958	2.1716	4.0417
C5	1.8173	2.5368	1.5226	3.0453		2.7311	3.4755	2.7914	1.0961	2.9546	2.1443	4.0425	2.1452	3.4324	3.6951	1.0925
C6	1.8173	2.5368	3.0453	1.5226	2.7311		3.4755	2.7914	2.9546	1.0961	4.0425	2.1443	3.4324	2.1452	1.0925	3.6951
H7	4.2149	1.0946	2.1562	2.1562	3.4755	3.4755		1.7559	3.7876	3.7876	2.4655	2.4655	2.4890	2.4890	4.3082	4.3082
H8	3.6315	1.0985	2.1530	2.1530	2.7914	2.7914	1.7559		2.6106	2.6106	2.4744	2.4744	3.0604	3.0604	3.7873	3.7873
H9	2.4082	2.8037	2.1668	3.4228	1.0961	2.9546	3.7876	2.6106		2.7565	2.4910	4.2494	3.0622	4.0771	3.9608	1.7642
H10	2.4082	2.8037	3.4228	2.1668	2.9546	1.0961	3.7876	2.6106	2.7565		4.2494	2.4910	4.0771	3.0622	1.7642	3.9608
H11	3.7417	2.1578	1.0965	3.4862	2.1443	4.0425	2.4655	2.4744	2.4910	4.2494		4.2998	1.7635	3.7964	5.0786	2.4849
H12	3.7417	2.1578	3.4862	1.0965	4.0425	2.1443	2.4655	2.4744	4.2494	2.4910	4.2998		3.7964	1.7635	2.4849	5.0786
H13	2.9706	2.1587	1.0958	2.8099	2.1452	3.4324	2.4890	3.0604	3.0622	4.0771	1.7635	3.7964		2.6286	4.2602	2.4813
H14	2.9706	2.1587	2.8099	1.0958	3.4324	2.1452	2.4890	3.0604	4.0771	3.0622	3.7964	1.7635	2.6286		2.4813	4.2602
H15	2.3611	3.4884	4.0417	2.1716	3.6951	1.0925	4.3082	3.7873	3.9608	1.7642	5.0786	2.4849	4.2602	2.4813		4.5623
H16	2.3611	3.4884	2.1716	4.0417	1.0925	3.6951	4.3082	3.7873	1.7642	3.9608	2.4849	5.0786	2.4813	4.2602	4.5623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.603	S1	C5	H9	108.968
S1	C5	H16	105.761	S1	C6	C4	112.603
S1	C6	H10	108.968	S1	C6	H15	105.761
C2	C3	C5	112.571	C2	C3	H11	109.568
C2	C3	H13	109.676	C2	C4	C6	112.571
C2	C4	H12	109.568	C2	C4	H14	109.676
C3	C2	C4	112.993	C3	C2	H7	109.552
C3	C2	H8	109.070	C3	C5	H9	110.612
C3	C5	H16	111.219	C4	C2	H7	109.552
C4	C2	H8	109.070	C4	C6	H10	110.612
C4	C6	H15	111.219	C5	S1	C6	97.426
C5	C3	H11	108.829	C5	C3	H13	108.938
C6	C4	H12	108.829	C6	C4	H14	108.938
H7	C2	H8	106.385	H9	C5	H16	107.433
H10	C6	H15	107.433	H11	C3	H13	107.105
H12	C4	H14	107.105

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

using model chemistry: B1B95/6-31+G**

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	0.078
2	C	-0.257
3	C	-0.260
4	C	-0.260
5	C	-0.513
6	C	-0.513
7	H	0.156
8	H	0.156
9	H	0.190
10	H	0.190
11	H	0.156
12	H	0.156
13	H	0.171
14	H	0.171
15	H	0.188
16	H	0.188

	x	y	z	Total
	1.321	1.429	0.000	1.946
CHELPG
AIM
ESP

	x	y	z
x	10.121	0.830	0.000
y	0.830	11.395	0.000
z	0.000	0.000	11.816

<r²>	196.043
(<r²>)^1/2	14.002

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

using model chemistry: B1B95/6-31+G**

States and conformations

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