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	hartrees
Energy at 0K	-594.643943
Energy at 298.15K	-594.656083
HF Energy	-594.643943
Nuclear repulsion energy	309.773465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3057	3005	26.49
2	A'	3030	2977	77.48
3	A'	3017	2965	52.27
4	A'	2981	2929	31.26
5	A'	2971	2920	37.79
6	A'	2960	2910	24.74
7	A'	1469	1444	2.59
8	A'	1456	1431	11.94
9	A'	1443	1418	6.73
10	A'	1352	1329	1.70
11	A'	1312	1289	7.81
12	A'	1241	1220	1.97
13	A'	1218	1197	6.19
14	A'	1062	1044	2.61
15	A'	1004	986	0.84
16	A'	963	946	7.78
17	A'	823	809	3.45
18	A'	800	787	1.93
19	A'	630	619	4.69
20	A'	494	485	0.63
21	A'	353	347	0.48
22	A'	339	333	0.12
23	A'	170	167	1.84
24	A"	3058	3006	18.12
25	A"	3022	2970	21.53
26	A"	2981	2930	32.65
27	A"	2971	2920	64.77
28	A"	1449	1424	3.76
29	A"	1438	1414	1.04
30	A"	1355	1332	0.27
31	A"	1340	1317	0.09
32	A"	1272	1250	19.77
33	A"	1264	1242	2.28
34	A"	1143	1123	0.08
35	A"	1082	1064	0.79
36	A"	1064	1046	0.10
37	A"	920	904	0.19
38	A"	893	878	4.47
39	A"	784	771	0.09
40	A"	659	648	0.77
41	A"	394	388	0.19
42	A"	229	225	0.44

Atom	x (Å)	y (Å)	z (Å)
S1	-0.768	-1.316	0.000
C2	0.821	1.527	0.000
C3	0.144	1.014	1.284
C4	0.144	1.014	-1.284
C5	0.144	-0.516	1.382
C6	0.144	-0.516	-1.382
H7	0.822	2.627	0.000
H8	1.878	1.212	0.000
H9	1.176	-0.902	1.396
H10	1.176	-0.902	-1.396
H11	0.668	1.423	2.164
H12	0.668	1.423	-2.164
H13	-0.895	1.376	1.325
H14	-0.895	1.376	-1.325
H15	-0.352	-0.857	-2.300
H16	-0.352	-0.857	2.300

	S1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		3.2571	2.8130	2.8130	1.8389	1.8389	4.2521	3.6598	2.4290	2.4290	3.7747	3.7747	3.0034	3.0034	2.3820	2.3820
C2	3.2571		1.5391	1.5391	2.5578	2.5578	1.1002	1.1038	2.8242	2.8242	2.1719	2.1719	2.1727	2.1727	3.5139	3.5139
C3	2.8130	1.5391		2.5680	1.5338	3.0740	2.1702	2.1666	2.1792	3.4525	1.1024	3.5114	1.1009	2.8316	4.0733	2.1861
C4	2.8130	1.5391	2.5680		3.0740	1.5338	2.1702	2.1666	3.4525	2.1792	3.5114	1.1024	2.8316	1.1009	2.1861	4.0733
C5	1.8389	2.5578	1.5338	3.0740		2.7634	3.5002	2.8111	1.1015	2.9882	2.1557	4.0752	2.1595	3.4623	3.7305	1.0979
C6	1.8389	2.5578	3.0740	1.5338	2.7634		3.5002	2.8111	2.9882	1.1015	4.0752	2.1557	3.4623	2.1595	1.0979	3.7305
H7	4.2521	1.1002	2.1702	2.1702	3.5002	3.5002		1.7664	3.8120	3.8120	2.4814	2.4814	2.5037	2.5037	4.3366	4.3366
H8	3.6598	1.1038	2.1666	2.1666	2.8111	2.8111	1.7664		2.6287	2.6287	2.4886	2.4886	3.0777	3.0777	3.8134	3.8134
H9	2.4290	2.8242	2.1792	3.4525	1.1015	2.9882	3.8120	2.6287		2.7922	2.5007	4.2823	3.0792	4.1087	3.9997	1.7759
H10	2.4290	2.8242	3.4525	2.1792	2.9882	1.1015	3.8120	2.6287	2.7922		4.2823	2.5007	4.1087	3.0792	1.7759	3.9997
H11	3.7747	2.1719	1.1024	3.5114	2.1557	4.0752	2.4814	2.4886	2.5007	4.2823		4.3280	1.7739	3.8233	5.1150	2.5011
H12	3.7747	2.1719	3.5114	1.1024	4.0752	2.1557	2.4814	2.4886	4.2823	2.5007	4.3280		3.8233	1.7739	2.5011	5.1150
H13	3.0034	2.1727	1.1009	2.8316	2.1595	3.4623	2.5037	3.0777	3.0792	4.1087	1.7739	3.8233		2.6503	4.2919	2.4958
H14	3.0034	2.1727	2.8316	1.1009	3.4623	2.1595	2.5037	3.0777	4.1087	3.0792	3.8233	1.7739	2.6503		2.4958	4.2919
H15	2.3820	3.5139	4.0733	2.1861	3.7305	1.0979	4.3366	3.8134	3.9997	1.7759	5.1150	2.5011	4.2919	2.4958		4.5999
H16	2.3820	3.5139	2.1861	4.0733	1.0979	3.7305	4.3366	3.8134	1.7759	3.9997	2.5011	5.1150	2.4958	4.2919	4.5999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C5	C3	112.925	S1	C5	H9	108.808
S1	C5	H16	105.941	S1	C6	C4	112.925
S1	C6	H10	108.808	S1	C6	H15	105.941
C2	C3	C5	112.789	C2	C3	H11	109.558
C2	C3	H13	109.577	C2	C4	C6	112.789
C2	C4	H12	109.558	C2	C4	H14	109.577
C3	C2	C4	113.152	C3	C2	H7	109.553
C3	C2	H8	108.989	C3	C5	H9	110.294
C3	C5	H16	111.213	C4	C2	H7	109.553
C4	C2	H8	108.989	C4	C6	H10	110.294
C4	C6	H15	111.213	C5	S1	C6	97.734
C5	C3	H11	108.763	C5	C3	H13	108.901
C6	C4	H12	108.763	C6	C4	H14	108.901
H7	C2	H8	106.378	H9	C5	H16	107.421
H10	C6	H15	107.421	H11	C3	H13	107.087
H12	C4	H14	107.087

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

using model chemistry: B97D3/6-31+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	0.033
2	C	-0.238
3	C	-0.212
4	C	-0.212
5	C	-0.492
6	C	-0.492
7	H	0.146
8	H	0.144
9	H	0.179
10	H	0.179
11	H	0.146
12	H	0.146
13	H	0.158
14	H	0.158
15	H	0.178
16	H	0.178

	x	y	z	Total
	1.306	1.449	0.000	1.951
CHELPG
AIM
ESP

	x	y	z
x	10.521	0.911	0.000
y	0.911	11.967	0.000
z	0.000	0.000	12.341

<r²>	199.330
(<r²>)^1/2	14.118

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

using model chemistry: B97D3/6-31+G**

States and conformations

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