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	hartrees
Energy at 0K	-594.407345
Energy at 298.15K	-594.419667
HF Energy	-594.407345
Nuclear repulsion energy	312.030083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	2992	17.03
2	A'	3106	2966	55.39
3	A'	3096	2956	42.71
4	A'	3056	2918	22.80
5	A'	3048	2911	26.22
6	A'	3035	2898	24.49
7	A'	1494	1426	3.32
8	A'	1480	1413	15.36
9	A'	1467	1401	10.22
10	A'	1386	1324	0.39
11	A'	1343	1282	4.96
12	A'	1274	1217	0.84
13	A'	1246	1189	6.33
14	A'	1089	1039	2.35
15	A'	1042	995	0.57
16	A'	986	942	9.51
17	A'	841	803	5.83
18	A'	834	796	0.24
19	A'	676	645	3.89
20	A'	500	478	0.61
21	A'	360	344	0.52
22	A'	346	331	0.05
23	A'	179	171	2.01
24	A"	3135	2993	10.23
25	A"	3099	2959	20.61
26	A"	3058	2920	20.44
27	A"	3049	2911	49.70
28	A"	1473	1407	6.46
29	A"	1462	1396	1.49
30	A"	1393	1330	0.05
31	A"	1370	1308	0.03
32	A"	1305	1246	15.29
33	A"	1292	1233	3.61
34	A"	1174	1121	0.01
35	A"	1113	1063	0.25
36	A"	1098	1049	0.66
37	A"	956	913	0.76
38	A"	916	875	4.10
39	A"	803	767	0.15
40	A"	706	674	0.24
41	A"	401	383	0.25
42	A"	236	225	0.47

Atom	x (Å)	y (Å)	z (Å)
S1	-0.756	-1.305	0.000
C2	0.811	1.519	0.000
C3	0.142	1.006	1.276
C4	0.142	1.006	-1.276
C5	0.142	-0.516	1.370
C6	0.142	-0.516	-1.370
H7	0.803	2.615	0.000
H8	1.867	1.214	0.000
H9	1.169	-0.900	1.397
H10	1.169	-0.900	-1.397
H11	0.666	1.412	2.152
H12	0.666	1.412	-2.152
H13	-0.894	1.367	1.321
H14	-0.894	1.367	-1.321
H15	-0.361	-0.852	-2.282
H16	-0.361	-0.852	2.282

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2297	2.7889	2.7889	1.8181	1.8181	4.2192	3.6370	2.4128	2.4128	3.7462	3.7462	2.9843	2.9843	2.3597	2.3597
C2	3.2297		1.5295	1.5295	2.5427	2.5427	1.0963	1.0996	2.8165	2.8165	2.1593	2.1593	2.1619	2.1619	3.4932	3.4932
C3	2.7889	1.5295		2.5525	1.5251	3.0528	2.1576	2.1563	2.1692	3.4404	1.0980	3.4915	1.0971	2.8195	4.0456	2.1722
C4	2.7889	1.5295	2.5525		3.0528	1.5251	2.1576	2.1563	3.4404	2.1692	3.4915	1.0980	2.8195	1.0971	2.1722	4.0456
C5	1.8181	2.5427	1.5251	3.0528		2.7398	3.4812	2.8012	1.0974	2.9763	2.1453	4.0488	2.1492	3.4438	3.7014	1.0941
C6	1.8181	2.5427	3.0528	1.5251	2.7398		3.4812	2.8012	2.9763	1.0974	4.0488	2.1453	3.4438	2.1492	1.0941	3.7014
H7	4.2192	1.0963	2.1576	2.1576	3.4812	3.4812		1.7594	3.8005	3.8005	2.4692	2.4692	2.4866	2.4866	4.3111	4.3111
H8	3.6370	1.0996	2.1563	2.1563	2.8012	2.8012	1.7594		2.6284	2.6284	2.4724	2.4724	3.0645	3.0645	3.8000	3.8000
H9	2.4128	2.8165	2.1692	3.4404	1.0974	2.9763	3.8005	2.6284		2.7936	2.4838	4.2652	3.0661	4.0968	3.9843	1.7680
H10	2.4128	2.8165	3.4404	2.1692	2.9763	1.0974	3.8005	2.6284	2.7936		4.2652	2.4838	4.0968	3.0661	1.7680	3.9843
H11	3.7462	2.1593	1.0980	3.4915	2.1453	4.0488	2.4692	2.4724	2.4838	4.2652		4.3035	1.7671	3.8074	5.0830	2.4894
H12	3.7462	2.1593	3.4915	1.0980	4.0488	2.1453	2.4692	2.4724	4.2652	2.4838	4.3035		3.8074	1.7671	2.4894	5.0830
H13	2.9843	2.1619	1.0971	2.8195	2.1492	3.4438	2.4866	3.0645	3.0661	4.0968	1.7671	3.8074		2.6429	4.2654	2.4763
H14	2.9843	2.1619	2.8195	1.0971	3.4438	2.1492	2.4866	3.0645	4.0968	3.0661	3.8074	1.7671	2.6429		2.4763	4.2654
H15	2.3597	3.4932	4.0456	2.1722	3.7014	1.0941	4.3111	3.8000	3.9843	1.7680	5.0830	2.4894	4.2654	2.4763		4.5636
H16	2.3597	3.4932	2.1722	4.0456	1.0941	3.7014	4.3111	3.8000	1.7680	3.9843	2.4894	5.0830	2.4763	4.2654	4.5636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.773	S1	C5	H9	109.192
S1	C5	H16	105.537	S1	C6	C4	112.773
S1	C6	H10	109.192	S1	C6	H15	105.537
C2	C3	C5	112.693	C2	C3	H11	109.436
C2	C3	H13	109.691	C2	C4	C6	112.693
C2	C4	H12	109.436	C2	C4	H14	109.691
C3	C2	C4	113.114	C3	C2	H7	109.402
C3	C2	H8	109.106	C3	C5	H9	110.552
C3	C5	H16	110.988	C4	C2	H7	109.402
C4	C2	H8	109.106	C4	C6	H10	110.552
C4	C6	H15	110.988	C5	S1	C6	97.786
C5	C3	H11	108.646	C5	C3	H13	108.999
C6	C4	H12	108.646	C6	C4	H14	108.999
H7	C2	H8	106.496	H9	C5	H16	107.555
H10	C6	H15	107.555	H11	C3	H13	107.221
H12	C4	H14	107.221

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

using model chemistry: HSEh1PBE/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	0.054
2	C	-0.277
3	C	-0.253
4	C	-0.253
5	C	-0.525
6	C	-0.525
7	H	0.162
8	H	0.162
9	H	0.195
10	H	0.195
11	H	0.163
12	H	0.163
13	H	0.176
14	H	0.176
15	H	0.194
16	H	0.194

	x	y	z	Total
	1.332	1.469	0.000	1.983
CHELPG
AIM
ESP

	x	y	z
x	10.098	0.823	0.000
y	0.823	11.388	0.000
z	0.000	0.000	11.820

<r²>	196.753
(<r²>)^1/2	14.027

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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