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	hartrees
Energy at 0K	-592.774724
Energy at 298.15K	-592.787430
Nuclear repulsion energy	313.033746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	2933	29.41
2	A	3196	2904	95.75
3	A	3182	2891	71.69
4	A	3168	2878	12.19
5	A	3148	2860	18.26
6	A	3132	2846	19.89
7	A	1623	1475	0.78
8	A	1609	1462	9.97
9	A	1596	1450	6.42
10	A	1509	1371	1.44
11	A	1458	1325	5.04
12	A	1374	1249	0.73
13	A	1345	1222	5.28
14	A	1174	1067	1.97
15	A	1090	990	1.10
16	A	1060	963	7.64
17	A	903	820	2.25
18	A	866	786	1.32
19	A	707	642	3.95
20	A	541	492	0.51
21	A	382	347	0.49
22	A	370	337	0.05
23	A	191	173	2.24
24	A	3229	2934	19.86
25	A	3188	2896	41.85
26	A	3168	2878	17.89
27	A	3147	2860	57.64
28	A	1605	1458	2.54
29	A	1591	1446	0.40
30	A	1513	1375	0.15
31	A	1491	1355	0.07
32	A	1422	1292	19.53
33	A	1391	1264	2.61
34	A	1262	1147	0.01
35	A	1186	1077	0.38
36	A	1156	1050	0.00
37	A	1003	911	0.00
38	A	984	894	3.62
39	A	862	783	0.14
40	A	747	679	1.37
41	A	429	390	0.15
42	A	252	229	0.36

Atom	x (Å)	y (Å)	z (Å)
S1	-0.737	-1.305	0.000
C2	0.802	1.518	0.000
C3	0.135	1.006	1.277
C4	0.135	1.006	-1.277
C5	0.135	-0.516	1.375
C6	0.135	-0.516	-1.375
H7	0.790	2.602	0.000
H8	1.849	1.222	0.000
H9	1.150	-0.894	1.412
H10	1.150	-0.894	-1.412
H11	0.655	1.411	2.141
H12	0.655	1.411	-2.141
H13	-0.888	1.365	1.325
H14	-0.888	1.365	-1.325
H15	-0.369	-0.846	-2.273
H16	-0.369	-0.846	2.273

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2152	2.7812	2.7812	1.8094	1.8094	4.1956	3.6154	2.3928	2.3928	3.7282	3.7282	2.9846	2.9846	2.3482	2.3482
C2	3.2152		1.5289	1.5289	2.5436	2.5436	1.0847	1.0880	2.8168	2.8168	2.1486	2.1486	2.1524	2.1524	3.4820	3.4820
C3	2.7812	1.5289		2.5547	1.5250	3.0578	2.1469	2.1479	2.1587	3.4461	1.0863	3.4813	1.0851	2.8190	4.0361	2.1623
C4	2.7812	1.5289	2.5547		3.0578	1.5250	2.1469	2.1479	3.4461	2.1587	3.4813	1.0863	2.8190	1.0851	2.1623	4.0361
C5	1.8094	2.5436	1.5250	3.0578		2.7496	3.4703	2.8008	1.0840	2.9902	2.1377	4.0427	2.1415	3.4455	3.6974	1.0816
C6	1.8094	2.5436	3.0578	1.5250	2.7496		3.4703	2.8008	2.9902	1.0840	4.0427	2.1377	3.4455	2.1415	1.0816	3.6974
H7	4.1956	1.0847	2.1469	2.1469	3.4703	3.4703		1.7397	3.7883	3.7883	2.4540	2.4540	2.4704	2.4704	4.2898	4.2898
H8	3.6154	1.0880	2.1479	2.1479	2.8008	2.8008	1.7397		2.6381	2.6381	2.4584	2.4584	3.0435	3.0435	3.7892	3.7892
H9	2.3928	2.8168	2.1587	3.4461	1.0840	2.9902	3.7883	2.6381		2.8246	2.4677	4.2643	3.0438	4.0926	3.9865	1.7466
H10	2.3928	2.8168	3.4461	2.1587	2.9902	1.0840	3.7883	2.6381	2.8246		4.2643	2.4677	4.0926	3.0438	1.7466	3.9865
H11	3.7282	2.1486	1.0863	3.4813	2.1377	4.0427	2.4540	2.4584	2.4677	4.2643		4.2820	1.7461	3.7941	5.0623	2.4818
H12	3.7282	2.1486	3.4813	1.0863	4.0427	2.1377	2.4540	2.4584	4.2643	2.4677	4.2820		3.7941	1.7461	2.4818	5.0623
H13	2.9846	2.1524	1.0851	2.8190	2.1415	3.4455	2.4704	3.0435	3.0438	4.0926	1.7461	3.7941		2.6498	4.2548	2.4610
H14	2.9846	2.1524	2.8190	1.0851	3.4455	2.1415	2.4704	3.0435	4.0926	3.0438	3.7941	1.7461	2.6498		2.4610	4.2548
H15	2.3482	3.4820	4.0361	2.1623	3.6974	1.0816	4.2898	3.7892	3.9865	1.7466	5.0623	2.4818	4.2548	2.4610		4.5463
H16	2.3482	3.4820	2.1623	4.0361	1.0816	3.6974	4.2898	3.7892	1.7466	3.9865	2.4818	5.0623	2.4610	4.2548	4.5463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.761	S1	C5	H9	108.986
S1	C5	H16	105.865	S1	C6	C4	112.761
S1	C6	H10	108.986	S1	C6	H15	105.865
C2	C3	C5	112.795	C2	C3	H11	109.318
C2	C3	H13	109.684	C2	C4	C6	112.795
C2	C4	H12	109.318	C2	C4	H14	109.684
C3	C2	C4	113.326	C3	C2	H7	109.277
C3	C2	H8	109.165	C3	C5	H9	110.523
C3	C5	H16	110.960	C4	C2	H7	109.277
C4	C2	H8	109.165	C4	C6	H10	110.523
C4	C6	H15	110.960	C5	S1	C6	98.893
C5	C3	H11	108.727	C5	C3	H13	109.095
C6	C4	H12	108.727	C6	C4	H14	109.095
H7	C2	H8	106.396	H9	C5	H16	107.511
H10	C6	H15	107.511	H11	C3	H13	107.054
H12	C4	H14	107.054

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.356
2	C	-0.157
3	C	0.107
4	C	0.107
5	C	-0.499
6	C	-0.499
7	H	0.096
8	H	0.142
9	H	0.162
10	H	0.162
11	H	0.100
12	H	0.100
13	H	0.146
14	H	0.146
15	H	0.122
16	H	0.122

	x	y	z	Total
	1.352	1.525	0.000	2.039
CHELPG
AIM
ESP

	x	y	z
x	9.930	0.846	0.000
y	0.846	11.248	0.000
z	0.000	0.000	11.755

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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