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	hartrees
Energy at 0K	-44.434870
Energy at 298.15K	-44.447076
Nuclear repulsion energy	135.442139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3081	2987	42.23
2	A	3055	2961	95.86
3	A	3040	2947	62.65
4	A	3015	2922	29.48
5	A	3000	2909	35.33
6	A	2990	2898	20.87
7	A	1509	1463	2.21
8	A	1492	1446	10.05
9	A	1481	1436	7.58
10	A	1381	1338	1.85
11	A	1340	1299	8.42
12	A	1263	1224	2.29
13	A	1237	1199	6.88
14	A	1077	1044	2.62
15	A	1010	979	0.73
16	A	971	941	8.20
17	A	832	806	2.99
18	A	804	779	2.17
19	A	642	623	4.41
20	A	497	482	0.52
21	A	351	340	0.38
22	A	337	327	0.23
23	A	177	171	1.89
24	A	3082	2988	22.76
25	A	3046	2953	25.47
26	A	3015	2923	38.78
27	A	2999	2908	63.93
28	A	1487	1441	3.60
29	A	1477	1432	0.24
30	A	1388	1346	0.22
31	A	1368	1326	0.51
32	A	1299	1259	25.24
33	A	1285	1245	1.72
34	A	1160	1125	0.17
35	A	1096	1063	0.60
36	A	1074	1041	0.01
37	A	928	900	0.01
38	A	904	876	5.04
39	A	794	770	0.10
40	A	676	655	0.88
41	A	394	382	0.13
42	A	232	225	0.40

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	1.531	0.000
C2	0.061	-1.741	0.000
C3	0.385	-0.956	1.294
C4	0.385	-0.956	-1.294
C5	-0.384	0.378	1.393
C6	-0.384	0.378	-1.393
H7	0.621	-2.687	0.000
H8	-1.007	-2.012	0.000
H9	-1.469	0.199	1.420
H10	-1.469	0.199	-1.420
H11	0.130	-1.575	2.168
H12	0.130	-1.575	-2.168
H13	1.464	-0.752	1.346
H14	1.464	-0.752	-1.346
H15	-0.116	0.921	-2.307
H16	-0.116	0.921	2.307

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2724	2.8297	2.8297	1.8493	1.8493	4.2636	3.6838	2.4388	2.4388	3.7905	3.7905	3.0282	3.0282	2.3893	2.3893
C2	3.2724		1.5472	1.5472	2.5742	2.5742	1.0993	1.1024	2.8497	2.8497	2.1758	2.1758	2.1807	2.1807	3.5270	3.5270
C3	2.8297	1.5472		2.5873	1.5425	3.0966	2.1740	2.1740	2.1877	3.4831	1.1015	3.5262	1.0994	2.8592	4.0915	2.1912
C4	2.8297	1.5472	2.5873		3.0966	1.5425	2.1740	2.1740	3.4831	2.1877	3.5262	1.1015	2.8592	1.0994	2.1912	4.0915
C5	1.8493	2.5742	1.5425	3.0966		2.7865	3.5133	2.8356	1.0995	3.0200	2.1630	4.0943	2.1668	3.4925	3.7497	1.0966
C6	1.8493	2.5742	3.0966	1.5425	2.7865		3.5133	2.8356	3.0200	1.0995	4.0943	2.1630	3.4925	2.1668	1.0966	3.7497
H7	4.2636	1.0993	2.1740	2.1740	3.5133	3.5133		1.7620	3.8357	3.8357	2.4857	2.4857	2.5031	2.5031	4.3457	4.3457
H8	3.6838	1.1024	2.1740	2.1740	2.8356	2.8356	1.7620		2.6683	2.6683	2.4873	2.4873	3.0829	3.0829	3.8368	3.8368
H9	2.4388	2.8497	2.1877	3.4831	1.0995	3.0200	3.8357	2.6683		2.8393	2.5033	4.3105	3.0842	4.1421	4.0299	1.7716
H10	2.4388	2.8497	3.4831	2.1877	3.0200	1.0995	3.8357	2.6683	2.8393		4.3105	2.5033	4.1421	3.0842	1.7716	4.0299
H11	3.7905	2.1758	1.1015	3.5262	2.1630	4.0943	2.4857	2.4873	2.5033	4.3105		4.3368	1.7694	3.8480	5.1306	2.5122
H12	3.7905	2.1758	3.5262	1.1015	4.0943	2.1630	2.4857	2.4873	4.3105	2.5033	4.3368		3.8480	1.7694	2.5122	5.1306
H13	3.0282	2.1807	1.0994	2.8592	2.1668	3.4925	2.5031	3.0829	3.0842	4.1421	1.7694	3.8480		2.6924	4.3180	2.4942
H14	3.0282	2.1807	2.8592	1.0994	3.4925	2.1668	2.5031	3.0829	4.1421	3.0842	3.8480	1.7694	2.6924		2.4942	4.3180
H15	2.3893	3.5270	4.0915	2.1912	3.7497	1.0966	4.3457	3.8368	4.0299	1.7716	5.1306	2.5122	4.3180	2.4942		4.6143
H16	2.3893	3.5270	2.1912	4.0915	1.0966	3.7497	4.3457	3.8368	1.7716	4.0299	2.5122	5.1306	2.4942	4.3180	4.6143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.766	S1	C5	H9	108.928
S1	C5	H16	105.540	S1	C6	C4	112.766
S1	C6	H10	108.928	S1	C6	H15	105.540
C2	C3	C5	112.848	C2	C3	H11	109.309
C2	C3	H13	109.809	C2	C4	C6	112.848
C2	C4	H12	109.309	C2	C4	H14	109.809
C3	C2	C4	113.467	C3	C2	H7	109.291
C3	C2	H8	109.116	C3	C5	H9	110.677
C3	C5	H16	111.127	C4	C2	H7	109.291
C4	C2	H8	109.116	C4	C6	H10	110.677
C4	C6	H15	111.127	C5	S1	C6	97.773
C5	C3	H11	108.638	C5	C3	H13	109.045
C6	C4	H12	108.638	C6	C4	H14	109.045
H7	C2	H8	106.311	H9	C5	H16	107.546
H10	C6	H15	107.546	H11	C3	H13	107.018
H12	C4	H14	107.018

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

using model chemistry: B3LYP/CEP-121G*

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	0.002
2	C	-0.278
3	C	-0.269
4	C	-0.269
5	C	-0.430
6	C	-0.430
7	H	0.169
8	H	0.139
9	H	0.167
10	H	0.167
11	H	0.163
12	H	0.163
13	H	0.155
14	H	0.155
15	H	0.197
16	H	0.197

	x	y	z	Total
	-0.380	-1.820	0.000	1.859
CHELPG
AIM
ESP

	x	y	z
x	12.065	0.105	0.273
y	0.105	11.571	-0.457
z	0.273	-0.457	9.494

<r²>	151.241
(<r²>)^1/2	12.298

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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